Exact Mass: 116.12010860000001

Exact Mass Matches: 116.12010860000001

Found 385 metabolites which its exact mass value is equals to given mass value 116.12010860000001, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Caproic acid

Hexanoic acid, sodium salt, 1-(11)C-labeled

C6H12O2 (116.08372519999999)


Caproic acid, also known as hexanoic acid or C6:0, is a medium-chain fatty acid. Medium-chain fatty acids (MCFA) are fatty acids with aliphatic tails of 6 to 12 carbons, which can form medium-chain triglycerides. Caproic acid is a colourless oily liquid that smells like cheese with an overlying waxy or barnyard odor like that of goats or other barnyard animals. Its name comes from the Latin word capra, meaning "goat". Two other fatty acids are named after goats: caprylic acid (C8) and capric acid (C10). Along with caproic acid, they account for 15\\% of the fat in goats milk. Caproic acid is a fatty acid found naturally in various animal fats and oils. While generally more abundant in animals, caproic acid is found in all organisms ranging from bacteria to plants to animals. Caproic acid is one of the chemicals that gives the decomposing fleshy seed coat of the ginkgo fruit its characteristic unpleasant odor. It is also one of the components of vanilla and cheese. Industrially, the primary use of caproic acid is in the manufacture of its esters for use as artificial flavors and in the manufacture of hexyl derivatives, such as hexylphenols. Caproic acid has been associated with medium chain acyl-CoA dehydrogenase deficiency, which is an inborn error of metabolism. As a relatively volatile organic compound, caproic acid has been identified as a fecal biomarker of Clostridium difficile infection (PMID: 30986230). Present in apple, wine grapes, butter, licorice and cheeses, e.g. blue cheeses, Cheddar cheese, Swiss cheese, feta cheese, gruyere de comte cheese, etcand is) also present in a few essential oils and fruital aromas. Secondary product of butyric acid fermentation. Flavouring ingredient KEIO_ID C035

   

1,2-CYCLOHEXANEDIOL

(1R,2R)-2-AMINO-CYCLOPETANECARBOXYLICACIDHYDROCHLORIDESALT

C6H12O2 (116.08372519999999)


trans-Cyclohexane-1,2-diol is an endogenous metabolite.

   

Isocaproic acid

Isocaproic acid, sodium salt

C6H12O2 (116.08372519999999)


Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol (PMID 14446007) and is an important metabolite in early placentas enabling the convertion from cholesterol to pregnenolone to Dehydroepiandrosterone (DHEA) (PMID 11972299). Found in bananas and lime oil 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

   

n-Butyl acetate

Butyl ester OF acetic acid

C6H12O2 (116.08372519999999)


n-Butyl acetate is a flavouring ingredient used in apple flavours. n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana. Flavouring ingredient used in apple flavours

   

5-Aminopentanamide

5-Aminovaleric acid amide

C5H12N2O (116.0949582)


5-Aminopentanamide is involved in the lysine degradation IV pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of L-lysine. Pseudomonas putida can catabolize L-lysine via the δ-aminovalerate (AMV) (5-aminopentanoate) pathway to glutarate. In this pathway, L-lysine is transported into the cell by basic amino acid transport systems. It is oxidatively decarboxylated to 5-aminopentanamide, which is then hydrolyzed to 5-aminopentanoate and ammonia. The conversion of 5-aminopentanoate to glutarate involves gene products of the davDT operon. Activation of glutarate to glutaryl-CoA by an as yet uncharacterized reaction(s) and further metabolism of glutaryl-CoA to carbon dioxide and acetyl-CoA have been demonstrated in Pseudomonas fluorescens. 5-Aminopentanamide is involved in the lysine degradation IV pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of L-lysine

   

Propioin

4-Hydroxyhexan-3-one

C6H12O2 (116.08372519999999)


   

3-Methylbutyl formate

1-Butanol, 3-methyl-, 1-formate

C6H12O2 (116.08372519999999)


3-Methylbutyl formate is used in plum food flavouring. It is used in plum food flavouring.

   

2-Ethylbutanoic acid

InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8

C6H12O2 (116.08372519999999)


2-Ethylbutanoic acid is a branched-chain fatty acid. 2-Ethylbutyric acid is a natural product found in Nicotiana tabacum and Pelargonium graveolens with data available. 2-Ethylbutanoic acid occurs in bread crusts and geranium oil. Also found in tobacco vapour Occurs in bread crusts and geranium oiland is also found in tobacco vapours. 2-Ethylbutyric acid acts as an internal standard (IS) in a standard addition calibration method for the VFA analysis of faeces[1].

   

(±)-2-Methylpentanoic acid

4-02-00-00942 (Beilstein Handbook Reference)

C6H12O2 (116.08372519999999)


2-Methylpentanoic acid is a member of the class of compounds known as methyl-branched fatty acids. Methyl-branched fatty acids are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Thus, 2-methyl valeric acid is considered to be a fatty acid lipid molecule. 2-methyl valeric acid is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-Methylpentanoic acid is a cheese and sour tasting compound found in pepper (spice), which makes 2-methylpentanoic acid a potential biomarker for the consumption of this food product. Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor . 2-methylvaleric acid is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid, a monocarboxylic acid and a short-chain fatty acid. It is a conjugate acid of a 2-methylvalerate. 2-Methylvaleric acid is a natural product found in Pelargonium graveolens with data available. A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. (±)-2-Methylpentanoic acid is a flavouring ingredien 2-Methylvaleric acid (2-Methylpentanoic acid) is a short-chain fatty acid isolated from Campomanesia adamantium and dairy products. 2-Methylvaleric acid is also found in animal feces. 2-Methylvaleric acid is a flavor compound used for food-flavor ingredient, fragrances[1][2][3].

   

(±)-2-Heptanol

InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H

C7H16O (116.12010860000001)


2-heptanol appears as a clear colorless alcohol with a mild alcohol odor. Insoluble in water. Floats on water. Soluble in most organic liquids. Moderately toxic. Used as a solvent for various resins and as a flotation agent for ore processing. Heptan-2-ol is a secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has a role as a bacterial metabolite and a plant metabolite. It is a heptanol and a secondary alcohol. 2-Heptanol is a natural product found in Vitis rotundifolia, Coffea arabica, and other organisms with data available. 2-Heptanol is a metabolite found in or produced by Saccharomyces cerevisiae. (±)-2-Heptanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (±)-2-Heptanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (±)-2-heptanol is considered to be a fatty alcohol lipid molecule A secondary alcohol that is heptane substituted by a hydroxy group at position 2. Flavouring ingredient 2-Heptanol is one of chemical constituents identified in the essential oil of rhizome of Curcuma angustifolia and Curcuma zedoaria. Rhizome essential oil exhibited good antimicrobial and antioxidant activity[1]. 2-Heptanol is one of chemical constituents identified in the essential oil of rhizome of Curcuma angustifolia and Curcuma zedoaria. Rhizome essential oil exhibited good antimicrobial and antioxidant activity[1].

   

Diacetone alcohol

4-Hydroxy-2-keto-4-methylpentane

C6H12O2 (116.08372519999999)


Diacetone alcohol is found in fruits. Diacetone alcohol is isolated from the arctic bramble Rubus arcticu Isolated from the arctic bramble Rubus arcticus. Diacetone alcohol is found in papaya and fruits.

   

Ethyl butyrate

Ethyl ester OF butanoic acid

C6H12O2 (116.08372519999999)


Ethyl butyrate, also known as ethyl butanoate, or butyric ether, is an ester with the chemical formula CH3CH2CH2COOCH2CH3, with one oxygen having a double bond. It is soluble in propylene glycol, paraffin oil and kerosene. Ethyl butyrate is present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Ethyl butyrate is a flavouring ingredient and it can be synthesized by reacting ethanol and butyric acid. This is a condensation reaction, meaning water is produced in the reaction as a byproduct. Present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Flavouring ingredient

   

1-Heptanol

Heptyl alcohol, 8ci

C7H16O (116.12010860000001)


1-Heptanol is found in alcoholic beverages. 1-Heptanol is found in a few essential oils, e.g. Rosa rugosa. Also present in roasted peanut, roasted filbert, plum brandy, rice bran, cooked rice, peated malt, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple and plum. 1-Heptanol is a flavouring ingredient.1-Heptanol is an alcohol with a seven carbon chain and the structural formula of CH3(CH2)6OH. It is a clear colorless liquid that is very slightly soluble in water, but miscible with ether and ethanol Found in a few essential oils, e.g. Rosa rugosaand is also present in roasted peanut, roasted filbert, plum brandy, rice bran, cooked rice, peated malt, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple and plum. Flavouring ingredient

   

Methyl (S)-2-Methylbutanoate

Methyl (±)-2-methylbutanoic acid

C6H12O2 (116.08372519999999)


Methyl (S)-2-Methylbutanoate, also known as fema 2719 or methyl 2-methylbutyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl (S)-2-Methylbutanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl (±)-2-Methylbutanoate is a flavouring agent. It is found in many foods, some of which are pomes, potato, pulses, and fruits.

   

Isopropyl propionate

Propanoic acid, 1-methylethyl ester

C6H12O2 (116.08372519999999)


Isopropyl propionate is a flavouring ingredien Flavouring ingredient

   

2-Methylpropyl acetate

Acetic acid, 2-methylpropyl ester

C6H12O2 (116.08372519999999)


2-Methylpropyl acetate, also known as isobutyl acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). The acetate ester of isobutanol. 2-Methylpropyl acetate is a sweet, apple, and banana tasting compound. 2-Methylpropyl acetate has been detected, but not quantified, in several different foods, such as rosemaries, figs, pineapples, cocoa beans, and asian pears. Found in fruits, brandies and fortified wines. It is used in flavouring agents.

   

Methyl 3-methylbutanoate

Butanoic acid, 3-methyl-, methyl ester

C6H12O2 (116.08372519999999)


Methyl 3-methylbutanoate is found in citrus. Methyl 3-methylbutanoate is a flavouring ingredient. Methyl 3-methylbutanoate is present in fruits of apple, banana, bilberry, wild blueberry, melon, pineapple, strawberry, and some Florida oranges. Also found in peas, peppermint oil and gruyere de comte cheese. Pungent apple-like odour; bitter flavou Methyl 3-methylbutanoate is a flavouring ingredient, it has a pungent apple-like odour. It is found in fruits of apple, banana, bilberry, wild blueberry, melon, pineapple, strawberry, and some Florida oranges. It is also found in peas, peppermint oil and gruyere de comte cheese.

   

3-Methylpentanoic acid

2-Methylbutane-1-carboxylic acid

C6H12O2 (116.08372519999999)


(±)-3-Methylpentanoic acid is a flavouring ingredien Flavouring ingredient 3-Methylvaleric Acid is a flavouring ingredient.

   

xi-3-Heptanol

Ethyl butyl carbinol

C7H16O (116.12010860000001)


Xi-3-heptanol, also known as 3-hydroxyheptane or butyl ethyl carbinol, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl). Thus, xi-3-heptanol is considered to be a fatty alcohol lipid molecule. Xi-3-heptanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-3-heptanol can be found in fruits and herbs and spices, which makes xi-3-heptanol a potential biomarker for the consumption of these food products. Xi-3-heptanol can be found primarily in feces. xi-3-Heptanol is found in fruits. xi-3-Heptanol is present in strawberry, mint and banana.

   

Propyl propionate

Propylester kyseliny propionove

C6H12O2 (116.08372519999999)


Propyl propionate is found in black elderberry. Propyl propionate is a flavouring ingredien Flavouring ingredient. Propyl propionate is found in black elderberry.

   

Methyl pentanoate

Methyl ester OF pentanoic acid

C6H12O2 (116.08372519999999)


Methyl pentanoate, also known as fema 2752 or methyl N-valerate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=fatty aliphatic tail or organyl group and R=methyl group. Methyl pentanoate is the ester formed by the condensation of pentanoic acid and methanol. Methyl pentanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Present in baked potato, red chilli (Capsicum frutescens), wines, coffee, black tea, honey, olive, Bourbon vanilla, melon, papaya, pineapple and other fruits. Flavouring agent. Methyl pentanoate is found in many foods, some of which are tea, alcoholic beverages, fruits, and potato.

   

Ethyl 2-methylpropanoate

Propanoic acid, 2-methyl-, ethyl ester

C6H12O2 (116.08372519999999)


Ethyl 2-methylpropanoate is found in alcoholic beverages. Ethyl 2-methylpropanoate is present in many fruits, e.g. apple, banana, orange, wine grape, strawberry, nectarine. Ethyl 2-methylpropanoate is a flavouring agent Present in many fruits, e.g. apple, banana, orange, wine grape, strawberry, nectarine. Flavouring agent. Ethyl 2-methylpropanoate is found in many foods, some of which are pomes, citrus, fruits, and spearmint.

   

2,4,5-Trimethyl-1,3-dioxolane

2,4,5-Trimethyl-1,3-dioxolane

C6H12O2 (116.08372519999999)


2,4,5-Trimethyl-1,3-dioxolane is found in alcoholic beverages. Flavour constituent of various wines. Also found in carob (Ceratonia siliqua). Flavour constituent of various winesand is) also found in carob (Ceratonia siliqua)

   

Trimethylaminoacetone

N,N,N-Trimethyl-2-oxo-1-propanaminium

C6H14NO+ (116.10753340000001)


Microorganisms (e.g., in the intestine) can metabolize carnitine to trimethylamine, dehydrocarnitine betaine, and possibly to trimethylaminoacetone. (PMID: 6361812). Microorganisms (e.g., in the intestine) can metabolize carnitine to trimethylamine, dehydrocarnitine betaine, and possibly to trimethylaminoacetone.

   

Methyl hexyl ether

Methyl-N-hexyl ether

C7H16O (116.12010860000001)


Methyl hexyl ether is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

   

2,2,4-Trimethyl-1,3-dioxolane

Acetone propylene glycol acetal

C6H12O2 (116.08372519999999)


(±)-2,2,4-Trimethyl-1,3-dioxolane is found in garden tomato. (±)-2,2,4-Trimethyl-1,3-dioxolane is detected in commercial beef flavours, believed to be formed from 1,2-propanediol additive. (±)-2,2,4-Trimethyl-1,3-dioxolane is present in tomato aroma. (±)-2,2,4-Trimethyl-1,3-dioxolane is a flavouring ingredient. It is used as a food additive

   

Pentyl formate

Methanoic acid, pentyl ester

C6H12O2 (116.08372519999999)


Pentyl formate, also known as amyl methanoate or fema 2068, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Pentyl formate is an earthy, ethereal, and fruity tasting compound. Pentyl formate is found, on average, in the highest concentration in cow milk. Pentyl formate has also been detected, but not quantified, in a few different foods, such as alcoholic beverages, strawberries, garden tomatoes, fried cured pork, cognac and honey. Found in strawberry fruit, tomato, fried cured pork, cognac and honey. It is used in fruit food flavouring

   

1,1,3,3-tetramethylurea

N,N,N,n-tetramethyl-urea

C5H12N2O (116.0949582)


1,1,3,3-tetramethylurea is classified as a member of the Ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. 1,1,3,3-tetramethylurea is considered to be soluble (in water) and basic

   

1,2-Cyclohexanediol

1,2-Cyclohexanediol, (trans)-isomer

C6H12O2 (116.08372519999999)


   

1,6-Hexanediamine

1,6-Diaminohexane dihydrochloride, 1-(11)C-labeled

C6H16N2 (116.1313416)


   

2,2-Dimethylbutyric acid

alpha,alpha-Dimethylbutanoic acid

C6H12O2 (116.08372519999999)


   

2,3-Dimethylbutane-2,3-diamine

2,3-Dimethylbutane-2,3-diamine

C6H16N2 (116.1313416)


   
   

Doxyl

(4,4-dimethyl-1,3-oxazolidin-3-yl)oxidanyl

C5H10NO2 (116.07115)


   

Sec-butyl acetate

Polyvinyl acetic acid

C6H12O2 (116.08372519999999)


   

Temed

N,N,N,n-tetramethylethylenediamine dihydrochloride

C6H16N2 (116.1313416)


   

Tert-butyl acetate

Tert-butyl acetic acid

C6H12O2 (116.08372519999999)


   

4-methyl-1-hexanol

4-methyl-1-hexanol

C7H16O (116.12010860000001)


Flavouring compound [Flavornet]

   

N,N-dimethyl-beta-alanine

(2-carboxylatoethyl)dimethylazaniumyl

C5H10NO2 (116.07115)


N,n-dimethyl-beta-alanine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). N,n-dimethyl-beta-alanine can be found in a number of food items such as shiitake, sparkleberry, swede, and almond, which makes n,n-dimethyl-beta-alanine a potential biomarker for the consumption of these food products.

   

FA 6:0

Pentylformic acid

C6H12O2 (116.08372519999999)


   
   

Methyl (2S)-2-methylbutanoate

Methyl (2S)-2-methylbutanoate

C6H12O2 (116.08372519999999)


   

3-METHYL-1,2-CYCLOPENTANEDIOL

1,2-Cyclopentanediol,3-methyl-

C6H12O2 (116.08372519999999)


   

tert-Butylurea

(1,1-Dimethylethyl)urea

C5H12N2O (116.0949582)


CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5309; ORIGINAL_PRECURSOR_SCAN_NO 5308 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5314; ORIGINAL_PRECURSOR_SCAN_NO 5312 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5321; ORIGINAL_PRECURSOR_SCAN_NO 5319 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5342; ORIGINAL_PRECURSOR_SCAN_NO 5340 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4690; ORIGINAL_PRECURSOR_SCAN_NO 4688 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5347; ORIGINAL_PRECURSOR_SCAN_NO 5346

   

Tetrahydropyran-2-methanol

Tetrahydropyran-2-methanol

C6H12O2 (116.08372519999999)


2-Hydroxymethyltetrahydropyran is a volatile compound in Sambucus williamsii (SW) seed oil. SW seed oil has potential antioxidant activity[1]. 2-(Hydroxymethyl)tetrahydropyran. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=100-72-1 (retrieved 2024-08-21) (CAS RN: 100-72-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

t-Butylacetic acid

3,3-DIMETHYLBUTYRIC ACID

C6H12O2 (116.08372519999999)


A dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.

   
   
   
   

N-Methylcadaverine

N-Methylcadaverine

C6H16N2 (116.1313416)


   

N,N-Dimethyl-1,4-butanediamine

N,N-Dimethyl-1,4-butanediamine

C6H16N2 (116.1313416)


   

1,6-Hexanediamine

1,6-Hexanediamine

C6H16N2 (116.1313416)


   
   

N,N-Diethylethylenediamine

n,n-diethylethan-1,2-diamin

C6H16N2 (116.1313416)


   

4-methoxy-2-methylbut-2-en-1-ol

4-methoxy-2-methylbut-2-en-1-ol

C6H12O2 (116.08372519999999)


   

4-(ETHYLAMINO)-N-BUTYLAMINE

4-(ETHYLAMINO)-N-BUTYLAMINE

C6H16N2 (116.1313416)


   
   
   

2,2-DIMETHYLBUTYRIC ACID

2,2-Dimethylbutanoic acid

C6H12O2 (116.08372519999999)


A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. C78276 - Agent Affecting Digestive System or Metabolism

   

2-(Hydroxymethyl)tetrahydropyran

oxan-2-ylmethanol

C6H12O2 (116.08372519999999)


Tetrahydropyran-2-methanol is a natural product found in Solanum lycopersicum with data available. 2-Hydroxymethyltetrahydropyran is a volatile compound in Sambucus williamsii (SW) seed oil. SW seed oil has potential antioxidant activity[1]. 2-Hydroxymethyltetrahydropyran is a volatile compound in Sambucus williamsii (SW) seed oil. SW seed oil has potential antioxidant activity[1].

   

4-Methylpentanoate

4-Methylpentanoate

C6H12O2 (116.08372519999999)


KEIO_ID M052

   

trans-Cyclohexane-1,2-diol

"TRANS-CYCLOHEXANE-1,2-DIOL"

C6H12O2 (116.08372519999999)


A cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. trans-Cyclohexane-1,2-diol is an endogenous metabolite.

   
   

Isocaproic acid

4-METHYLPENTANOIC ACID

C6H12O2 (116.08372519999999)


A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

   

4-Hydroxy-4-methyl-2-pentanone

4-Hydroxy-4-methyl-2-pentanone

C6H12O2 (116.08372519999999)


   
   

Caproate (6:0)

1-Hexanoic acid

C6H12O2 (116.08372519999999)


A C6, straight-chain saturated fatty acid. Caproic acid, also known as hexanoic acid, is the carboxylic acid derived from hexane with the chemical formula CH3(CH2)4COOH. It is a colorless oily liquid with an odor that is fatty, cheesy, waxy, and like that of goats[1] or other barnyard animals. It is a fatty acid found naturally in various animal fats and oils, and is one of the chemicals that gives the decomposing fleshy seed coat of the ginkgo its characteristic unpleasant odor.[3] It is also one of the components of vanilla and cheese. The primary use of caproic acid is in the manufacture of its esters for use as artificial flavors, and in the manufacture of hexyl derivatives, such as hexylphenols.[1] Salts and esters of caproic acid are known as caproates or hexanoates. Several progestin medications are caproate esters, such as hydroxyprogesterone caproate and gestonorone caproate. Two other acids are named after goats: caprylic acid (C8) and capric acid (C10). Along with caproic acid, they account for 15\% of the fat in goat's milk. Caproic, caprylic, and capric acids (capric is a crystal- or wax-like substance, whereas the other two are mobile liquids) are not only used for the formation of esters, but also commonly used "neat" in: butter, milk, cream, strawberry, bread, beer, nut, and other flavors. Hexanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=142-62-1 (retrieved 2024-07-16) (CAS RN: 142-62-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   
   

4-Methylvaleric acid

4-METHYLPENTANOIC ACID

C6H12O2 (116.08372519999999)


CONFIDENCE standard compound; INTERNAL_ID 154 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

   
   

N-Butylurea

N-sec-Butylurea

C5H12N2O (116.0949582)


CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5309; ORIGINAL_PRECURSOR_SCAN_NO 5308 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5314; ORIGINAL_PRECURSOR_SCAN_NO 5312 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5318; ORIGINAL_PRECURSOR_SCAN_NO 5315 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5337; ORIGINAL_PRECURSOR_SCAN_NO 5335 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4690; ORIGINAL_PRECURSOR_SCAN_NO 4688 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5347; ORIGINAL_PRECURSOR_SCAN_NO 5346

   

sec-Butylurea

N-sec-Butylurea

C5H12N2O (116.0949582)


CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5309; ORIGINAL_PRECURSOR_SCAN_NO 5308 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5314; ORIGINAL_PRECURSOR_SCAN_NO 5312 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5321; ORIGINAL_PRECURSOR_SCAN_NO 5319 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4682; ORIGINAL_PRECURSOR_SCAN_NO 4681 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4690; ORIGINAL_PRECURSOR_SCAN_NO 4688 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4677; ORIGINAL_PRECURSOR_SCAN_NO 4676

   

2-hydroxy-hexanal

2-hydroxy caproaldehyde

C6H12O2 (116.08372519999999)


   

4-hydroxy-hexanal

4-hydroxy caproaldehyde

C6H12O2 (116.08372519999999)


   

5-hydroxy-hexanal

5-hydroxy caproaldehyde

C6H12O2 (116.08372519999999)


   

6-hydroxy-hexanal

6-hydroxy caproaldehyde

C6H12O2 (116.08372519999999)


   

Isohexoate

4,4-Dimethylbutanoic acid

C6H12O2 (116.08372519999999)


4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

   
   
   
   
   
   

Heptan-1-ol

Heptan-1-ol

C7H16O (116.12010860000001)


A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum.

   
   

FEMA 2719

Butanoic acid, 2-methyl-, methyl ester, (±)-

C6H12O2 (116.08372519999999)


   

Methyl isovalerate

Methyl isovalerate [UN2400] [Flammable liquid]

C6H12O2 (116.08372519999999)


   

Isopropyl propanoate

Isopropyl propionate [UN2409] [Flammable liquid]

C6H12O2 (116.08372519999999)


   

Propyl propanoate

Propylester kyseliny propionove

C6H12O2 (116.08372519999999)


A propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid.

   

METHYL VALERATE

Methyl ester OF pentanoic acid

C6H12O2 (116.08372519999999)


   

&beta

Isobutyl acetate [UN1213] [Flammable liquid]

C6H12O2 (116.08372519999999)


   

Ethylisobutyrate

Propanoic acid, 2-methyl-, ethyl ester

C6H12O2 (116.08372519999999)


   

3-HEPTANOL

Ethyl butyl carbinol

C7H16O (116.12010860000001)


   

Pyraton

Diacetone alcohol [UN1148] [Flammable liquid]

C6H12O2 (116.08372519999999)


   
   

Butyric ether

Ethyl ester OF butanoic acid

C6H12O2 (116.08372519999999)


   
   

FEMA 3441

Acetone propylene glycol acetal

C6H12O2 (116.08372519999999)


   

2,4,5-Trimethyl-1,3-dioxolane

2,4,5-Trimethyl-1,3-dioxolane

C6H12O2 (116.08372519999999)


A dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively.

   

Amyl formate

Formic acid, pentyl ester

C6H12O2 (116.08372519999999)


   

4S-Methylhexan-3R-ol

(3R,4S)-4-Methylhexan-3-ol

C7H16O (116.12010860000001)


   

4S-Methylhexan-3S-ol

(3S,4S)-4-Methylhexan-3-ol

C7H16O (116.12010860000001)


   
   
   
   

Heptan-4-ol

Heptan-4-ol

C7H16O (116.12010860000001)


A secondary alcohol that is heptane substituted by a hydroxy group at position 4.

   
   
   
   

FA 6:0

3,3-dimethyl-butanoic acid

C6H12O2 (116.08372519999999)


   

FOH 7:0

(3S,4S)-4-Methylhexan-3-ol

C7H16O (116.12010860000001)


   

FAL 6:0;O

6-hydroxy caproaldehyde

C6H12O2 (116.08372519999999)


   

SFE 6:0

Methyl (S)-2-Methylbutanoate

C6H12O2 (116.08372519999999)


   

Propionoin

4-Hydroxyhexan-3-one

C6H12O2 (116.08372519999999)


   

4-Hydroxy-4-methylpentan-2-one

4-Hydroxy-4-methylpentan-2-one

C6H12O2 (116.08372519999999)


   
   
   
   
   
   
   

(s)-2-hydroxymethyl-piperazine

(s)-2-hydroxymethyl-piperazine

C5H12N2O (116.0949582)


   

Ethanol, 2-[(2-Methyl-2-propenyl)oxy]-

Ethanol, 2-[(2-Methyl-2-propenyl)oxy]-

C6H12O2 (116.08372519999999)


   
   

Silane,diethyldimethyl-

Silane,diethyldimethyl-

C6H16Si (116.1021216)


   
   
   

Pivalic acid, hydrazide

Pivalic acid, hydrazide

C5H12N2O (116.0949582)


   

3-Dimethylamino-N-methylpropylamine

3-Dimethylamino-N-methylpropylamine

C6H16N2 (116.1313416)


   

N-methyl-3-(methylamino)propanamide

N-methyl-3-(methylamino)propanamide

C5H12N2O (116.0949582)


   
   

2-(3-Methyloxetan-3-yl)ethanol

2-(3-Methyloxetan-3-yl)ethanol

C6H12O2 (116.08372519999999)


   

2-Ethyl-4-methyl-1,3-dioxolane

2-Ethyl-4-methyl-1,3-dioxolane

C6H12O2 (116.08372519999999)


   
   
   
   
   
   

2-METHOXY-2-METHYL-BUT-3-EN-1-OL

2-METHOXY-2-METHYL-BUT-3-EN-1-OL

C6H12O2 (116.08372519999999)


   
   

borane-isoamyl sulfide complex

borane-isoamyl sulfide complex

C5H13BS (116.08309679999999)


   

3-(2H3)Methyl(O-2H5)phenol

3-(2H3)Methyl(O-2H5)phenol

C7D8O (116.10772922400001)


   

Isopentylboronic acid

Isopentylboronic acid

C5H13BO2 (116.1008548)


   
   
   
   

(1S,2S)-cyclohexane-1,2-diol

(1S,2S)-BOC-1,2-DIAMINOCYCLOHEXANE

C6H12O2 (116.08372519999999)


   

(2H8)Hexanedinitrile

(2H8)Hexanedinitrile

C6D8N2 (116.118962224)


   

N-(HYDROXYMETHYL)PIPERAZINE

N-(HYDROXYMETHYL)PIPERAZINE

C5H12N2O (116.0949582)


   
   

Cyclohexylphosphine

Cyclohexylphosphine

C6H13P (116.0754828)


   

2,4-DICHLORO-5-METHYLBENZENESULFONYLCHLORIDE

2,4-DICHLORO-5-METHYLBENZENESULFONYLCHLORIDE

C5H12N2O (116.0949582)


   

3-(2H3)Methyl(2H6)aniline

3-(2H3)Methyl(2H6)aniline

C7D9N (116.129990002)


   

4-(2H3)Methyl(2H6)aniline

4-(2H3)Methyl(2H6)aniline

C7D9N (116.129990002)


   
   

1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene

1,2,3,5-tetradeuterio-4,6-dideuteriooxybenzene

C6D6O2 (116.074440668)


   
   
   

methylbutylnitrosamine

methylbutylnitrosamine

C5H12N2O (116.0949582)


   

1,4-Piperazinediamine

1,4-Piperazinediamine

C4H12N4 (116.1061912)


   

N-Isopropylacetohydrazide

N-Isopropylacetohydrazide

C5H12N2O (116.0949582)


   

N,N-Dimethyl-β-alaninamide

N,N-Dimethyl-β-alaninamide

C5H12N2O (116.0949582)


   
   

1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene

1,2,4,5-tetradeuterio-3,6-dideuteriooxybenzene

C6D6O2 (116.074440668)


   
   

N-ethyl-2-(methylamino)acetamide

N-ethyl-2-(methylamino)acetamide

C5H12N2O (116.0949582)


   

2-Butyl-1,1-dimethylhydrazine

2-Butyl-1,1-dimethylhydrazine

C6H16N2 (116.1313416)


   
   
   
   
   

2-ETHYL-2-METHYL-1,3-DIOXOLANE

2-ETHYL-2-METHYL-1,3-DIOXOLANE

C6H12O2 (116.08372519999999)


   
   

n-propyl-1,3-propanediamine

n-propyl-1,3-propanediamine

C6H16N2 (116.1313416)


   

Formamide,N-[2-(dimethylamino)ethyl]-

Formamide,N-[2-(dimethylamino)ethyl]-

C5H12N2O (116.0949582)


   

(2,2-Dimethylpropyl)boronic acid

(2,2-Dimethylpropyl)boronic acid

C5H13BO2 (116.1008548)


   
   

[(2H3)Methyloxy](2H5)benzene

[(2H3)Methyloxy](2H5)benzene

C7D8O (116.10772922400001)


   

2-Piperazinemethanol

2-Piperazinemethanol

C5H12N2O (116.0949582)


   
   

2,3-Dimethylbutanoic acid

2,3,3-TRIMETHYLPROPIONIC ACID

C6H12O2 (116.08372519999999)


   
   
   
   

Morpholin-2-yl-methylamine

Morpholin-2-yl-methylamine

C5H12N2O (116.0949582)


   

1-(Tetrahydro-2H-Pyran-4-Yl)Hydrazine Hydrochloride

1-(Tetrahydro-2H-Pyran-4-Yl)Hydrazine Hydrochloride

C5H12N2O (116.0949582)


   

(2S)-2,3-dimethylbutanoic acid

(2S)-2,3-dimethylbutanoic acid

C6H12O2 (116.08372519999999)


   

1,4-(2H4)Benzene(2H4)diamine

1,4-(2H4)Benzene(2H4)diamine

C6D8N2 (116.118962224)


   

(2H5)Ethyl(2H5)benzene

(2H5)Ethyl(2H5)benzene

C8D10 (116.14101778)


   
   

[(3R)-3-Methyloxolan-3-yl]Methanol

[(3R)-3-Methyloxolan-3-yl]Methanol

C6H12O2 (116.08372519999999)


   

[(3S)-3-Methyloxolan-3-yl]Methanol

[(3S)-3-Methyloxolan-3-yl]Methanol

C6H12O2 (116.08372519999999)


   

morpholin-3-ylmethanamine

morpholin-3-ylmethanamine

C5H12N2O (116.0949582)


   

hexane-1,6-diamine

hexane-1,6-diamine

C6H16N2 (116.1313416)


A C6 alkane-alpha,omega-diamine.

   

3-Methyl-tetrahydro-pyran-4-ol

3-Methyl-tetrahydro-pyran-4-ol

C6H12O2 (116.08372519999999)


   
   
   

Butyl(dimethyl)silane

Butyl(dimethyl)silane

C6H16Si (116.1021216)


   
   
   

tert-Butyldimethylsilane

tert-Butyldimethylsilane

C6H16Si (116.1021216)


   
   
   

1-Amino-4-piperidinol

1-Amino-4-piperidinol

C5H12N2O (116.0949582)


   
   

(2S,4R)-2-Methyltetrahydro-2H-pyran-4-ol

(2S,4R)-2-Methyltetrahydro-2H-pyran-4-ol

C6H12O2 (116.08372519999999)


   

(2S,4S)-2-Methyl-tetrahydro-2H-pyran-4-ol

(2S,4S)-2-Methyl-tetrahydro-2H-pyran-4-ol

C6H12O2 (116.08372519999999)


   

1-Butanol, 2-ethyl-3-methyl-

1-Butanol, 2-ethyl-3-methyl-

C7H16O (116.12010860000001)


   
   

[3-(aminomethyl)oxetan-3-yl]methanamine

[3-(aminomethyl)oxetan-3-yl]methanamine

C5H12N2O (116.0949582)


   
   
   

N2,N2,2-TRIMETHYLPROPANE-1,2-DIAMINE

N2,N2,2-TRIMETHYLPROPANE-1,2-DIAMINE

C6H16N2 (116.1313416)


   

N,N,2-trimethylpropane-1,3-diamine

N,N,2-trimethylpropane-1,3-diamine

C6H16N2 (116.1313416)


   

1,3-Bis[(2H3)methyl](2H4)benzene

1,3-Bis[(2H3)methyl](2H4)benzene

C8D10 (116.14101778)


   
   
   
   
   
   
   
   

Poly[oxy(methyl-1,2-ethanediyl)]

Poly[oxy(methyl-1,2-ethanediyl)]

C6H12O2 (116.08372519999999)


   
   
   
   

N-(3-Aminopropyl)acetamide

N-(3-Aminopropyl)acetamide

C5H12N2O (116.0949582)


   

1,5-Diamino-2-Methylpentane

1,5-Diamino-2-Methylpentane

C6H16N2 (116.1313416)


   

3-Amino-2,2-dimethylpropanamide

3-Amino-2,2-dimethylpropanamide

C5H12N2O (116.0949582)


   
   
   

1-Amino-3-hydroxybenzochinazolin

1-Amino-3-hydroxybenzochinazolin

C5H12N2O (116.0949582)


   

Butanoic acid,3-methyl-, hydrazide

Butanoic acid,3-methyl-, hydrazide

C5H12N2O (116.0949582)


   

2-(Hydroxymethyl)cyclopentanol

2-(Hydroxymethyl)cyclopentanol

C6H12O2 (116.08372519999999)


   

C-MORPHOLIN-4-YL-METHYLAMINE

C-MORPHOLIN-4-YL-METHYLAMINE

C5H12N2O (116.0949582)


   

Poly(oxy-1,2-ethanediyl), .alpha.-methyl-.omega.-(2-propenyloxy)-

Poly(oxy-1,2-ethanediyl), .alpha.-methyl-.omega.-(2-propenyloxy)-

C6H12O2 (116.08372519999999)


   

3,6-dimethyl-1,2,4,5-tetrazinane

3,6-dimethyl-1,2,4,5-tetrazinane

C4H12N4 (116.1061912)


   
   
   

2-(2H3)Methyl(O-2H5)phenol

2-(2H3)Methyl(O-2H5)phenol

C7D8O (116.10772922400001)


   

N,N,N2-Trimethylglycinamide

N,N,N2-Trimethylglycinamide

C5H12N2O (116.0949582)


   

1,1-Cyclobutanediyldimethanol

1,1-Cyclobutanediyldimethanol

C6H12O2 (116.08372519999999)


   

n-nitrosoethyl-n-propylamine

n-nitrosoethyl-n-propylamine

C5H12N2O (116.0949582)


   
   

4-Methyltetrahydro-2H-pyran-4-ol

4-Methyltetrahydro-2H-pyran-4-ol

C6H12O2 (116.08372519999999)


   

tetrahydro-2-methoxy-2H-pyran

tetrahydro-2-methoxy-2H-pyran

C6H12O2 (116.08372519999999)


   

n-isopropyl-1,3-propanediamine

n-isopropyl-1,3-propanediamine

C6H16N2 (116.1313416)


   

(2R)-2,3-dimethylbutanoic acid

(2R)-2,3-dimethylbutanoic acid

C6H12O2 (116.08372519999999)


   

2-Hexanone, 3-hydroxy- (6CI,9CI)

2-Hexanone, 3-hydroxy- (6CI,9CI)

C6H12O2 (116.08372519999999)


   

3-(2-Methoxyethoxy)-1-propene

3-(2-Methoxyethoxy)-1-propene

C6H12O2 (116.08372519999999)


   

1-Amino-3-piperidinol

1-Amino-3-piperidinol

C5H12N2O (116.0949582)


   
   
   

2-(butylamino)ethylamine

2-(butylamino)ethylamine

C6H16N2 (116.1313416)


   

2-methyl-2-(methylamino)propanamide

2-methyl-2-(methylamino)propanamide

C5H12N2O (116.0949582)


   

Tetrahydro-2H-pyran-3-ylmethanol

Tetrahydro-2H-pyran-3-ylmethanol

C6H12O2 (116.08372519999999)


   
   
   
   

N,N-Dimethyl-N-ethylethylenediamine

N,N-Dimethyl-N-ethylethylenediamine

C6H16N2 (116.1313416)


   

Pentylboronic acid

Pentylboronic acid

C5H13BO2 (116.1008548)


   

Furan,tetrahydro-2-(methoxymethyl)-

Furan,tetrahydro-2-(methoxymethyl)-

C6H12O2 (116.08372519999999)


   
   

(2S)-1-amino-2-PyrrolidineMethanol

(2S)-1-amino-2-PyrrolidineMethanol

C5H12N2O (116.0949582)


   

[3-(hydroxymethyl)cyclobutyl]methanol

[3-(hydroxymethyl)cyclobutyl]methanol

C6H12O2 (116.08372519999999)


   

2-aminoethyldiethylamine

2-aminoethyldiethylamine

C6H16N2 (116.1313416)


   
   
   

2-(2H3)Methyl(2H6)aniline

2-(2H3)Methyl(2H6)aniline

C7D9N (116.129990002)


   

(4,4-dimethyloxetan-2-yl)methanol

(4,4-dimethyloxetan-2-yl)methanol

C6H12O2 (116.08372519999999)


   

1-(2-DIPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINEDIHYDROCHLORIDE

1-(2-DIPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINEDIHYDROCHLORIDE

C6H16N2 (116.1313416)


   

Oxirane,2-[(1-methylethoxy)methyl]-

Oxirane,2-[(1-methylethoxy)methyl]-

C6H12O2 (116.08372519999999)


   
   
   
   

TMEDA

N,N,N,n-tetramethylethylenediamine

C6H16N2 (116.1313416)


   
   
   

N-(2-Aminoethyl)propanamide

N-(2-Aminoethyl)propanamide

C5H12N2O (116.0949582)


   

N-(3-Amino-1-methylpropyl)-N,N-dimethylamine

N-(3-Amino-1-methylpropyl)-N,N-dimethylamine

C6H16N2 (116.1313416)


   
   

2-Amino-N-isopropyl-acetamide

2-Amino-N-isopropyl-acetamide

C5H12N2O (116.0949582)


   

1,2-(2H4)Benzene(2H2)diol

1,2-(2H4)Benzene(2H2)diol

C6D6O2 (116.074440668)


   
   
   
   
   
   
   

2-N,2-N-dimethylbutane-1,2-diamine

2-N,2-N-dimethylbutane-1,2-diamine

C6H16N2 (116.1313416)


   

1,2-Propanediamine,N1,N1,2-trimethyl-

1,2-Propanediamine,N1,N1,2-trimethyl-

C6H16N2 (116.1313416)


   

N-Methyl-2-(methylamino)propanamide

N-Methyl-2-(methylamino)propanamide

C5H12N2O (116.0949582)


   
   

2,6-Bis[(2H3)methyl](2H3)pyridine

2,6-Bis[(2H3)methyl](2H3)pyridine

C7D9N (116.129990002)


   

4-Hydroxy-3-methylpentan-2-one

4-Hydroxy-3-methylpentan-2-one

C6H12O2 (116.08372519999999)


   

2-ISOPROPYL-1,3-DIOXOLANE

2-ISOPROPYL-1,3-DIOXOLANE

C6H12O2 (116.08372519999999)


A dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2.

   

1-Hydroxy-4-methyl-2-pentanone

1-Hydroxy-4-methyl-2-pentanone

C6H12O2 (116.08372519999999)


   
   
   

3-Methoxy-3-methyl-2-butanone

3-Methoxy-3-methyl-2-butanone

C6H12O2 (116.08372519999999)


   

1-Isopropoxyacetone

1-Isopropoxyacetone

C6H12O2 (116.08372519999999)


A methyl ketone that is acetone substituted by an isopropoxy group at position 1.

   
   
   

1,3,5,7-Tetrazocane

1,3,5,7-Tetrazocane

C4H12N4 (116.1061912)


   

4-(Hydroxymethyl)-2-pentanone

4-(Hydroxymethyl)-2-pentanone

C6H12O2 (116.08372519999999)


   
   

1,1-Dipropylhydrazine

1,1-Dipropylhydrazine

C6H16N2 (116.1313416)


   

1,1-Diisopropylhydrazine

1,1-Diisopropylhydrazine

C6H16N2 (116.1313416)


   

Trimethyl(propyl)silane

Trimethyl(propyl)silane

C6H16Si (116.1021216)


   

1,2-Diisopropylhydrazine

1,2-Diisopropylhydrazine

C6H16N2 (116.1313416)


   

Tetramethyl-2-tetrazene

Tetramethyl-2-tetrazene

C4H12N4 (116.1061912)


   
   

1-Ethyl-1-isobutylhydrazine

1-Ethyl-1-isobutylhydrazine

C6H16N2 (116.1313416)


   

1,2-Dipropylhydrazine

1,2-Dipropylhydrazine

C6H16N2 (116.1313416)


   

3-Methylpentane-1,5-diamine

3-Methylpentane-1,5-diamine

C6H16N2 (116.1313416)


   

1-Butyl-1-ethylhydrazine

1-Butyl-1-ethylhydrazine

C6H16N2 (116.1313416)


   

1-Isopropyl-2-propylhydrazine

1-Isopropyl-2-propylhydrazine

C6H16N2 (116.1313416)


   

Hydrazine, 1-ethyl-1-(1-methylpropyl)-

Hydrazine, 1-ethyl-1-(1-methylpropyl)-

C6H16N2 (116.1313416)


   

1,1-Dimethyl-2-sec-butylhydrazine

1,1-Dimethyl-2-sec-butylhydrazine

C6H16N2 (116.1313416)


   

LS-684

4-02-00-00143 (Beilstein Handbook Reference)

C6H12O2 (116.08372519999999)


   

WLN: QV5

Carboxylic acids, C6-18 and C6-18-unsatd. mono- and C8-15-di-

C6H12O2 (116.08372519999999)


   

Gentanol

4-01-00-01731 (Beilstein Handbook Reference)

C7H16O (116.12010860000001)


   

Tyranton

Diacetone alcohol [UN1148] [Flammable liquid]

C6H12O2 (116.08372519999999)


   

822-83-3

InChI=1\C6H12O2\c1-5(2)6-7-3-4-8-6\h5-6H,3-4H2,1-2H

C6H12O2 (116.08372519999999)


   

LS-2361

InChI=1\C6H12O2\c1-3-5-6(7)8-4-2\h3-5H2,1-2H

C6H12O2 (116.08372519999999)


   

97-62-1

Ethyl isobutyrate [UN2385] [Flammable liquid]

C6H12O2 (116.08372519999999)


   

FR-2318

4-04-00-00665 (Beilstein Handbook Reference)

C5H12N2O (116.0949582)


   

88-09-5

InChI=1\C6H12O2\c1-3-5(4-2)6(7)8\h5H,3-4H2,1-2H3,(H,7,8

C6H12O2 (116.08372519999999)


2-Ethylbutyric acid acts as an internal standard (IS) in a standard addition calibration method for the VFA analysis of faeces[1].

   

556-24-1

Methyl isovalerate [UN2400] [Flammable liquid]

C6H12O2 (116.08372519999999)


   

624-24-8

InChI=1\C6H12O2\c1-3-4-5-6(7)8-2\h3-5H2,1-2H

C6H12O2 (116.08372519999999)


   

N,N-dimethyl-beta-alanine

(2-carboxylatoethyl)dimethylazaniumyl

C5H10NO2 (116.07115)


N,n-dimethyl-beta-alanine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). N,n-dimethyl-beta-alanine can be found in a number of food items such as shiitake, sparkleberry, swede, and almond, which makes n,n-dimethyl-beta-alanine a potential biomarker for the consumption of these food products. N,n-dimethyl-β-alanine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). N,n-dimethyl-β-alanine can be found in a number of food items such as shiitake, sparkleberry, swede, and almond, which makes n,n-dimethyl-β-alanine a potential biomarker for the consumption of these food products.

   

Sedanoic acid

1-Hexanoic acid

C6H12O2 (116.08372519999999)


Hexanoic acid, also known as hexanoate or caproic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, hexanoic acid is considered to be a fatty acid lipid molecule. Hexanoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hexanoic acid can be found in a number of food items such as lettuce, squashberry, yellow pond-lily, and cabbage, which makes hexanoic acid a potential biomarker for the consumption of these food products. Hexanoic acid can be found primarily in most biofluids, including cerebrospinal fluid (CSF), saliva, feces, and sweat. Hexanoic acid exists in all living species, ranging from bacteria to humans. In humans, hexanoic acid is involved in a couple of metabolic pathways, which include beta oxidation of very long chain fatty acids and fatty acid biosynthesis. Hexanoic acid is also involved in a couple of metabolic disorders, which include mitochondrial beta-oxidation of short chain saturated fatty acids and short-chain 3-hydroxyacyl-coa dehydrogenase deficiency (SCHAD). Moreover, hexanoic acid is found to be associated with medium Chain Acyl-CoA Dehydrogenase Deficiency. Hexanoic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Hexanoic acid (caproic acid) is the carboxylic acid derived from hexane with the chemical formula CH 3(CH 2) 4COOH. It is a colorless oily liquid with an odor that is fatty, cheesy, waxy, and like that of goats or other barnyard animals. It is a fatty acid found naturally in various animal fats and oils, and is one of the chemicals that give the decomposing fleshy seed coat of the ginkgo its characteristic unpleasant odor. It is also one of the components of vanilla. The primary use of hexanoic acid is in the manufacture of its esters for artificial flavors, and in the manufacture of hexyl derivatives, such as hexylphenols .

   
   

1,4-Diaminiocyclohexane

1,4-Diaminiocyclohexane

C6H16N2+2 (116.1313416)


   

Heptan-3-ylazanium

Heptan-3-ylazanium

C7H18N+ (116.1439168)


   

CID 157010251

CID 157010251

C5H10NO2 (116.07115)


   

cis-1,2-Cyclohexanediol

cis-Cyclohexane-1,2-diol

C6H12O2 (116.08372519999999)


A cyclohexane-1,2-diol with cis-configuration.

   

L-valinate

L-valinate

C5H10NO2- (116.07115)


The L-enantiomer of valinate.

   
   

L-prolinium

L-prolinium

C5H10NO2+ (116.07115)


An optically active form of prolinium having L-configuration.

   

Prolinium

Prolinium

C5H10NO2+ (116.07115)


An alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group.

   

delta-Aminovalerate

delta-Aminovalerate

C5H10NO2- (116.07115)


   

4-(Methylamino)butyrate

4-(Methylamino)butyrate

C5H10NO2- (116.07115)


An aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid.

   

1-(2-Hydroxyethyl)pyrrolidinium

1-(2-Hydroxyethyl)pyrrolidinium

C6H14NO+ (116.10753340000001)


   
   

D-prolinium

D-prolinium

C5H10NO2+ (116.07115)


An optically active form of prolinium having D-configuration.

   

D-valinate

D-valinate

C5H10NO2- (116.07115)


The D-enantiomer of valinate.

   

(2R)-heptan-2-aminium

(2R)-heptan-2-aminium

C7H18N+ (116.1439168)


   

(S)-1-Methylhexylaminium

(S)-1-Methylhexylaminium

C7H18N+ (116.1439168)


   

(3S)-1-hydroxy-3-methyl-2-pentanone

(3S)-1-hydroxy-3-methyl-2-pentanone

C6H12O2 (116.08372519999999)


   

1-Butyl-2-ethylhydrazine

1-Butyl-2-ethylhydrazine

C6H16N2 (116.1313416)


   

4-METHYLPENTANOIC ACID

4-METHYLPENTANOIC ACID

C6H12O2 (116.08372519999999)


4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

   

trans-1,2-Cyclohexanediol

(1R,2R)-2-AMINO-CYCLOPETANECARBOXYLICACIDHYDROCHLORIDESALT

C6H12O2 (116.08372519999999)


trans-Cyclohexane-1,2-diol is an endogenous metabolite.

   

5-Aminopentanamide

5-Aminopentanamide

C5H12N2O (116.0949582)


   

Hexamethylenediamine

Hexamethylenediamine

C6H16N2 (116.1313416)


   

Butyl acetate

n-Butyl acetate

C6H12O2 (116.08372519999999)


The acetate ester of butanol.

   
   

ETHYL BUTYRATE

Ethyl butanoate

C6H12O2 (116.08372519999999)


A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid.

   

ISOBUTYL ACETATE

ISOBUTYL ACETATE

C6H12O2 (116.08372519999999)


The acetate ester of isobutanol.

   

3-Methylvaleric acid

3-Methylvaleric acid

C6H12O2 (116.08372519999999)


A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3. 3-Methylvaleric Acid is a flavouring ingredient.

   
   

Diacetone alcohol

4-Hydroxy-4-methyl-2-pentanone

C6H12O2 (116.08372519999999)


A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum.

   

ETHYL ISOBUTYRATE

ETHYL ISOBUTYRATE

C6H12O2 (116.08372519999999)


A fatty acid ethyl ester obtained by the formal condensation of isobutyric acid with ethanol.

   
   

Heptan-3-ol

Heptan-3-ol

C7H16O (116.12010860000001)


A secondary alcohol that is heptane substituted by a hydroxy group at position 3.

   
   
   
   
   

2,2,4-TRIMETHYL-1,3-DIOXOLANE

2,2,4-TRIMETHYL-1,3-DIOXOLANE

C6H12O2 (116.08372519999999)


   

1-Methoxyhexane

N-hexyl methyl ether

C7H16O (116.12010860000001)


   
   

2,3-dimethylbutyric acid

2,3-dimethylbutyric acid

C6H12O2 (116.08372519999999)


A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers.

   

3-ethoxy-2-butanone

3-ethoxy-2-butanone

C6H12O2 (116.08372519999999)


A methyl ketone that is butan-2-one substituted by an ethoxy group at position 3.

   
   

(R)-2,3-dimethylbutyric acid

(R)-2,3-dimethylbutyric acid

C6H12O2 (116.08372519999999)


The (R)-enantiomer of 2,3-butyric acid.

   

5-Aminopentanoate

5-Aminopentanoate

C5H10NO2 (116.07115)


An amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid.

   
   

1,1,3,3-tetramethylurea

1,1,3,3-tetramethylurea

C5H12N2O (116.0949582)


A member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism.

   

(2S)-2-heptanol

(2S)-2-heptanol

C7H16O (116.12010860000001)


A secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer).

   

(S)-2,3-dimethylbutyric acid

(S)-2,3-dimethylbutyric acid

C6H12O2 (116.08372519999999)


The (S)-enantiomer of 2,3-dimethylbutyric acid.