Exact Mass: 86.0480106

Exact Mass Matches: 86.0480106

Found 245 metabolites which its exact mass value is equals to given mass value 86.0480106, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

But-2-enoic acid

beta-Methylacrylic acid

C4H6O2 (86.0367776)


But-2-enoic acid, also known as (2E)-2-butenoate or alpha-crotonic acid, belongs to the class of organic compounds known as straight chain organic acids. These are organic acids with a straight aliphatic chain. But-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Food flavour component KEIO_ID C093 NSC 8751 is an endogenous metabolite. NSC 8751 is an endogenous metabolite.

   

Diacetyl

Acetoacetaldehyde

C4H6O2 (86.0367776)


Diacetyl, also known as 2,3-butadione or dimethylglyoxal, belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. Thus, diacetyl is considered to be an oxygenated hydrocarbon lipid molecule. Diacetyl is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Diacetyl exists in all living species, ranging from bacteria to humans. Diacetyl is a strong, sweet, and butter tasting compound. Outside of the human body, diacetyl is found, on average, in the highest concentration in kohlrabis. diacetyl has also been detected, but not quantified in several different foods, such as nances, tartary buckwheats, tamarinds, pineapples, and celeriacs. This could make diacetyl a potential biomarker for the consumption of these foods. Diacetyl is a potentially toxic compound. Diacetyl has been found to be associated with several diseases such as crohns disease, ulcerative colitis, and nonalcoholic fatty liver disease; also diacetyl has been linked to the inborn metabolic disorders including celiac disease. Constituent of butter; formed during fermentation. A common constituent of plant oils, production of breakdown of carbohydrates. Flavouring additive used in food industryand is also present in apple, orange, plum, okra, walnut, Bourbon vanilla, clary sage, soybean, coffee, honey, rose wine, port wine, cocoa and scallop

   

2-Butyne-1,4-diol

Bis(hydroxymethyl)acetylene

C4H6O2 (86.0367776)


   

Piperazine

Piperazine tartrate (1:1), (R-(r*,r*))-isomer

C4H10N2 (86.084394)


Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. Piperazine was introduced to medicine as a solvent for uric acid. When taken into the body the drug is partly oxidized and partly eliminated unchanged. Outside the body, piperazine has a remarkable power to dissolve uric acid and producing a soluble urate, but in clinical experience it has not proved equally successful. Piperazine was first introduced as an anthelmintic in 1953. A large number of piperazine compounds have anthelmintic action. Their mode of action is generally by paralysing parasites, which allows the host body to easily remove or expel the invading organism. P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02C - Antinematodal agents > P02CB - Piperazine and derivatives D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent It is used as a food additive . KEIO_ID P046

   

Prenol

3-Methyl-2-butenyl alcohol

C5H10O (86.07316100000001)


Prenol is found in blackcurrant. Prenol is a constituent of ylang-ylang and hop oils. Prenol is found in orange peel oil and various fruits e.g. orange, lemon, lime, grape, pineapple, purple passion fruit, loganberry etc. Prenol is a flavouring ingredient Constituent of ylang-ylang and hop oils. Found in orange peel oil and various fruits e.g. orange, lemon, lime, grape, pineapple, purple passion fruit, loganberry etc. Flavouring ingredient. 3-Methyl-2-buten-1-ol is an endogenous metabolite. 3-Methyl-2-buten-1-ol is an endogenous metabolite.

   

(±)-2-Methylbutanal

(+/-)-2-methylbutyraldehyde

C5H10O (86.07316100000001)


(±)-2-Methylbutanal, also known as 2-methylbutyraldehyde, belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. (±)-2-Methylbutanal exists in all eukaryotes, ranging from yeast to humans. (±)-2-Methylbutanal is an almond, cocoa, and coffee tasting compound. (±)-2-Methylbutanal is found, on average, in the highest concentration within kohlrabis and milk (cow). (±)-2-Methylbutanal has also been detected, but not quantified, in several different foods, such as sugar apples, horned melons, hyacinth beans, persian limes, and root vegetables. (±)-2-Methylbutanal, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis and nonalcoholic fatty liver disease; (±)-2-methylbutanal has also been linked to the inborn metabolic disorder celiac disease. (±)-2-methylbutanal, also known as 2-methylbutyraldehyde, is a member of the class of compounds known as short-chain aldehydes. Short-chain aldehydes are an aldehyde with a chain length containing between 2 and 5 carbon atoms (±)-2-methylbutanal is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-2-methylbutanal can be found primarily in feces and saliva. Within the cell, (±)-2-methylbutanal is primarily located in the cytoplasm. It can also be found in the extracellular space.

   

Isovaleraldehyde

3-Methyl-butyraldehyde

C5H10O (86.07316100000001)


Iso-Valeraldehyde, also known as isoamyl aldehyde or 3-methyl-butanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Iso-Valeraldehyde exists in all eukaryotes, ranging from yeast to humans. Iso-Valeraldehyde is an aldehydic, chocolate, and ethereal tasting compound. Iso-Valeraldehyde is found, on average, in the highest concentration within a few different foods, such as milk (cow), beers, and taco and in a lower concentration in kohlrabis, corns, and tortilla. Iso-Valeraldehyde has also been detected, but not quantified, in several different foods, such as muskmelons, highbush blueberries, fenugreeks, hazelnuts, and dills. This could make iso-valeraldehyde a potential biomarker for the consumption of these foods. A methylbutanal that is butanal substituted by a methyl group at position 3. Iso-Valeraldehyde, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohns disease, perillyl alcohol administration for cancer treatment, and hepatic encephalopathy; iso-valeraldehyde has also been linked to the inborn metabolic disorder celiac disease. Occurs in orange, bergamot, lemon, sandalwood, citronella, peppermint, eucalyptus and other oilsand is also in apple, grape, peach cider, vinegar, wines, wheatbreads, scallops and ginger

   

gamma-Butyrolactone

4-Hydroxy-butanoic acid g-lactone

C4H6O2 (86.0367776)


Gamma-butyrolactone (GBL), also known as 1,4-butanolide or 1,4-lactone, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. GBL can also be classified as a tetrahydrofuran substituted by an oxo group at position 2. Gamma-butyrolactone is soluble in ethanol and moderately miscible in water. Gamma-butyrolactone is a sweet, caramel, and creamy tasting compound. Gamma-butyrolactone exists in all living species, ranging from bacteria to plants to humans. It can be endogenously produced from gamma-aminobutyrate and is the precursor of gamma-hydroxybutyrate. Outside of the human body, gamma-butyrolactone has been detected, but not quantified in, several different foods, such as pepper (c. annuum), yellow bell peppers, orange bell peppers, soy beans, evergreen blackberries and a variety of wines (at a concentration of 5 ug/mL) (PMID: 15939164). This could make gamma-butyrolactone a potential biomarker for the consumption of these foods. Gamma-butyrolactone is rapidly converted into gamma-hydroxybutyrate by paraoxonase (lactonase) enzymes, found in the blood. Because it can serve as a prodrug for gamma-hydroxybutyrate (GHB), Gamma-butyrolactone is commonly used as a recreational CNS depressant with effects similar to those of barbiturates. Industrially gamma-butyrolactone is used as a common solvent for polymers and alcohols, a chemical intermediate, a raw material for pharmaceuticals, and as a paint stripper, superglue remover, and a stain remover. Present in morello cherry, melon, pineapple, blackberry, quince, strawberry jam, wine, soybeans, black tea, Bourbon vanilla, wheat bread, crispbread and other breads. Flavour ingredient [DFC]. gamma-Butyrolactone is found in many foods, some of which are yellow bell pepper, pepper (c. annuum), red bell pepper, and pulses. D012997 - Solvents

   

2-Pentanone

N-Propyl methyl ketone

C5H10O (86.07316100000001)


2-Pentanone, also known as ethyl acetone or fema 2842, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 2-Pentanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-pentanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Pentanone is a sweet, alcohol, and banana tasting compound. 2-Pentanone is found, on average, in the highest concentration within milk (cow). 2-Pentanone has also been detected, but not quantified, in several different foods, such as fats and oils, corns, apples, evergreen blackberries, and fruits. This could make 2-pentanone a potential biomarker for the consumption of these foods. 2-Pentanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, nonalcoholic fatty liver disease, and crohns disease; 2-pentanone has also been linked to the inborn metabolic disorder celiac disease. Isolated from soya oil (Glycine max), pineapple and a few other plant sources

   

Cyclopentanol

Cyclopentyl alcohol

C5H10O (86.07316100000001)


Cyclopentanol, also known as cyclopentyl alcohol or hydroxycyclopentane, is a member of the class of compounds known as cyclopentanols. Cyclopentanols are compounds containing a cyclopentane ring that carries an alcohol group. Cyclopentanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Cyclopentanol can be found in a number of food items such as walnut, cashew nut, cauliflower, and linden, which makes cyclopentanol a potential biomarker for the consumption of these food products.

   

Cyclopropanecarboxylic acid

Cyclopropane carboxylic acid

C4H6O2 (86.0367776)


   

Succinaldehyde

1,4-Butane dialdehyde

C4H6O2 (86.0367776)


   

butyrolactone

beta-Butyrolactone

C4H6O2 (86.0367776)


   

N-NITROSOMETHYLVINYLAMINE

Ethenamine,N-methyl-N-nitroso-

C3H6N2O (86.0480106)


   

Ethenyl acetate

Vinyl ester OF acetic acid

C4H6O2 (86.0367776)


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

   

Methyl acrylate

Methyl ester OF 2-propenoic acid

C4H6O2 (86.0367776)


Methyl acrylate is a contact allergen present in nail lacquer.; Methyl acrylate is a volatile alpha beta unsubstituted methyl ester used in the preparation of polyamidoamine (PAMAM) dendrimers typically by Michael addition with a primary amine. Methyl acrylate is a contact allergen present in nail lacquer. Methyl acrylate is a volatile alpha beta unsubstituted methyl ester used in the preparation of polyamidoamine (PAMAM) dendrimers typically by Michael addition with a primary amine.

   

Isoprenyl alcohol

3-Hydroxy-3-methylbutene, geranium (4+) salt

C5H10O (86.07316100000001)


Isoprenyl alcohol, also known as CH2=chc(CH3)2oh or methylbutenol, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H). Isoprenyl alcohol is an earthy, herbal, and oily tasting compound. isoprenyl alcohol has been detected, but not quantified, in a few different foods, such as blackcurrants, citrus, and fruits. This could make isoprenyl alcohol a potential biomarker for the consumption of these foods. A tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. Isoprenyl alcohol is a flavouring ingredient. It is found in ylang ylang, orange juice, lemon juice, pineapple and other fruits.

   

(S)-2-Methylbutanal

(S)-alpha-Methylbutyric aldehyde

C5H10O (86.07316100000001)


(S)-2-Methylbutanal is found in coffee and coffee products. (S)-2-Methylbutanal is found in tea, coffee, peppermint oil (Mentha piperita

   

1-Penten-3-ol

alpha-Ethylallyl alcohol

C5H10O (86.07316100000001)


1-Penten-3-ol, also known as fema 3584, belongs to the class of organic 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). 1-Penten-3-ol exists in all eukaryotes, ranging from yeast to humans. 1-Penten-3-ol is a bitter and fruity tasting compound. 1-Penten-3-ol is found, on average, in the highest concentration within a few different foods, such as tea, milk (cow), and safflowers and in a lower concentration in kohlrabis. 1-Penten-3-ol has also been detected, but not quantified, in several different foods, such as mung beans, rabbiteye blueberries, pomes, cauliflowers, and evergreen blackberries. Isolated from soya (Glycine max), banana, orange juice or peel oil, raspberries, asparagus, shallot, crispbread, smoked fatty fish, scallops, roasted peanut, black and green tea (Thea sinensis) and other foods. Flavouring ingredient. 1-Penten-3-ol is found in many foods, some of which are pulses, sweet bay, blackcurrant, and kohlrabi.

   

Pentanal

Pentanal (valeraldehyde)

C5H10O (86.07316100000001)


Pentanal, also known as N-valeraldehyde or amyl aldehyde, belongs to the class of organic compounds known as alpha-hydro gen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Pentanal is a saturated fatty aldehyde composed from five carbons in a straight chain. Thus, pentanal is considered to be a fatty aldehyde lipid molecule. Pentanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Pentanal is an almond, berry, and bready tasting compound. Pentanal is found, on average, in the highest concentration within a few different foods, such as black walnuts, milk (cow), and carrots and in a lower concentration in corns, tortilla, and safflowers. Pentanal has also been detected, but not quantified, in several different foods, such as crustaceans, garden tomato, herbs and spices, and guava. This could make pentanal a potential biomarker for the consumption of these foods. Found in olive oil and several essential oilsand is also present in Bantu beer, plum brandy, cardamom, coriander leaf, rice, Bourbon vanilla, clary sage, cooked shrimps, scallops, apple, banana, sweet cherry, blackcurrant and other foods.

   

Divinyl sulfide

1-(Vinylsulfanyl)ethylene

C4H6S (86.0190196)


Divinyl sulfide is found in onion-family vegetables. Divinyl sulfide is present in oil of Allium species. Present in oil of Allium subspecies Divinyl sulfide is found in onion-family vegetables.

   

2-Methyl-2-buten-1-ol

2-Methyl-2-buten-1-ol, (Z)-isomer

C5H10O (86.07316100000001)


Widespread nat. occurrence, e.g. in Ochromonas danica, in Anthemis nobilis (as acetate), in fruit juices and animal sources (unspecified stereochem.). 2-Methyl-2-buten-1-ol is found in herbs and spices, animal foods, and fruits. Tiglic alcohol is found in herbs and spices. Tiglic alcohol is found in Roman chamomile ( Anthemis nobilis) (together with esters

   

xi-3-Methyl-3-buten-2-ol

xi-3-Methyl-3-buten-2-ol

C5H10O (86.07316100000001)


xi-3-Methyl-3-buten-2-ol is found in cereals and cereal products. xi-3-Methyl-3-buten-2-ol is a constituent of orange, blackcurrant, grape and hops. Constituent of orange, blackcurrant, grape and hops. xi-3-Methyl-3-buten-2-ol is found in cereals and cereal products, citrus, and fruits.

   

(E)-2-Penten-1-ol

cis-Pent-2-ene-1-ol

C5H10O (86.07316100000001)


(z)-2-penten-1-ol is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (z)-2-penten-1-ol is considered to be a fatty alcohol lipid molecule (z)-2-penten-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (z)-2-penten-1-ol is an ethereal, fruity, and green tasting compound found in safflower and tea, which makes (z)-2-penten-1-ol a potential biomarker for the consumption of these food products (z)-2-penten-1-ol can be found primarily in feces. (Z)-2-Penten-1-ol is found in safflower. (Z)-2-Penten-1-ol is isolated from green and black tea (Thea sinensis

   

3-Methyl-3-buten-1-ol

Delta(3)-Isopentenyl alcohol

C5H10O (86.07316100000001)


3-Methyl-3-buten-1-ol is found in herbs and spices. 3-Methyl-3-buten-1-ol is a constituent of ylang-ylang oil Constituent of ylang-ylang oil. 3-Methyl-3-butenol is found in herbs and spices.

   

Oxolan-3-one

Dihydrofuran-3(2H)-one

C4H6O2 (86.0367776)


Oxolan-3-one is a urinary organic acid normally found in a healthy pediatric population (PMID: 14708889). Oxolan-3-one is a metabolite that has been described in the urine of lactic acidosis patients. (PMID: 6434850). Oxolan-3-one is a urinary organic acid normally found in a healthy pediatric population (PMID: 14708889)

   

2,3-Dihydrothiophene

dihydro-2-(3H)-Thiophene

C4H6S (86.0190196)


2,3-Dihydrothiophene is a maillard product Dihydrothiophene is a heterocyclic compound. Maillard product

   

Isocrotonic acid

(2Z)-But-2-enoic acid

C4H6O2 (86.0367776)


Isocrotonic acid is used in food preservatives.Isocrotonic acid (or quartenylic acid) is the cis analogue of crotonic acid. It is an oil, possessing a smell similar to that of brown sugar. (Wikipedia It is used in food preservatives

   

N,N,N-Trimethylethenaminium

N,N,N-Trimethylethenaminium

C5H12N+ (86.09696919999999)


N,N,N-Trimethylethenaminium hydroxide, also known as neurine, is an alkaloid found in egg yolk, brain, bile and in cadavers. It is formed during putrefaction of biological tissues by the dehydration of choline. It is a poisonous, syrupy liquid with a fishy odor. Neurine is a quaternary ammonium salt with three methyl groups and one vinyl group attached to the nitrogen atom. Synthetically, neurine can be prepared by the reaction of acetylene with trimethylamine. Neurine is unstable and decomposes readily to form trimethylamine. (Wikipedia)

   

2-Imidazolidone

4,5-dihydro-1H-imidazol-2-ol

C3H6N2O (86.0480106)


   

2-Methylpropanimidamide

2-Methylpropanimidamide

C4H10N2 (86.084394)


   
   

2,2'-Bioxirane

Erythritol anhydride, ((r*,r*)-(+-))-isomer

C4H6O2 (86.0367776)


   

3-Aminoazetidin-2-one

3-aminoazetidin-2-one

C3H6N2O (86.0480106)


   

4-Imidazolidinone

imidazolidin-4-one

C3H6N2O (86.0480106)


   

2-Oxido-1,2,5-oxadiazol-2-ium

1,2,5-oxadiazol-2-ium-2-olate

C2H2N2O2 (86.01162719999999)


   

Acetoacetaldehyde

Acetoacetaldehyde

C4H6O2 (86.0367776)


   

Allyl formate

formic acid, 2-propenyl ester

C4H6O2 (86.0367776)


   

Diazoacetic acid

2-diazonio-1-hydroxyethenolate

C2H2N2O2 (86.01162719999999)


   

Butanal, 2-oxo-

Ethylglyoxal, ion (1-), (Z)-isomer

C4H6O2 (86.0367776)


   

Isopentenol

3-methylbut-1-en-1-ol

C5H10O (86.07316100000001)


   

METHACRYLIC ACID

Methacrylic acid, calcium salt

C4H6O2 (86.0367776)


Methacrylic acid, also known as A-methacrylate or 2-methyl-2-propenoic acid, is a member of the class of compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Methacrylic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Methacrylic acid can be synthesized from acrylic acid. Methacrylic acid is also a parent compound for other transformation products, including but not limited to, bisphenol A dimethacrylate, trichagmalin B, and methyl methacrylate. Methacrylic acid can be found in roman camomile, which makes methacrylic acid a potential biomarker for the consumption of this food product. Methacrylic acid, abbreviated MAA, is an organic compound. This colorless, viscous liquid is a carboxylic acid with an acrid unpleasant odor. It is soluble in warm water and miscible with most organic solvents. Methacrylic acid is produced industrially on a large scale as a precursor to its esters, especially methyl methacrylate (MMA) and poly(methyl methacrylate) (PMMA). The methacrylates have numerous uses, most notably in the manufacture of polymers with trade names such as Lucite and Plexiglas. MAA occurs naturally in small amounts in the oil of Roman chamomile .

   

Methylmalondialdehyde

Methylmalondialdehyde

C4H6O2 (86.0367776)


   

morpholino

Oligomers, phosphorodiamidate morpholino

C4H8NO (86.06058580000001)


   

Mesoxalaldehyde

2-oxopropanedial

C3H2O3 (86.0003942)


   

pyrrolidin-1-amine

pyrrolidin-1-amine

C4H10N2 (86.084394)


   

Oxane

Pentamethylene oxide

C5H10O (86.07316100000001)


   

Pent-1-en-2-ol

Pent-1-en-2-ol

C5H10O (86.07316100000001)


Pent-1-en-2-ol, also known as 1-penten-2-ol, is a member of the class of compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Pent-1-en-2-ol is soluble (in water) and a very weakly acidic compound (based on its pKa). Pent-1-en-2-ol can be found in corn, which makes pent-1-en-2-ol a potential biomarker for the consumption of this food product.

   

3-penten-2-ol

(3E)-pent-3-en-2-ol

C5H10O (86.07316100000001)


Flavouring compound [Flavornet]

   

trans-2-pentenol

trans-2-Pentenol

C5H10O (86.07316100000001)


Trans-2-pentenol is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Trans-2-pentenol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-2-pentenol can be found in a number of food items such as mandarin orange (clementine, tangerine), green zucchini, garlic, and abiyuch, which makes trans-2-pentenol a potential biomarker for the consumption of these food products.

   

3-Aminopyrrolidine

3-Aminopyrrolidine

C4H10N2 (86.084394)


   
   
   

3-Butenoic acid

3-Butenoic acid

C4H6O2 (86.0367776)


   
   
   

METHACRYLIC ACID

METHACRYLIC ACID

C4H6O2 (86.0367776)


   

3-PENTANONE

3-PENTANONE

C5H10O (86.07316100000001)


A natural product found in Triatoma brasiliensis and Triatoma infestans. 3-pentanone, also known as diethyl ketone or ethyl propionyl, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 3-pentanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-pentanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-pentanone is an acetone and ethereal tasting compound and can be found in a number of food items such as strawberry guava, ceylon cinnamon, beech nut, and pak choy, which makes 3-pentanone a potential biomarker for the consumption of these food products.

   
   

2-oxobutanal

2-oxobutanal

C4H6O2 (86.0367776)


   

4-HYDROXYBUT-2-ENAL

4-HYDROXYBUT-2-ENAL

C4H6O2 (86.0367776)


   

Pivaldehyde

Trimethylacetaldehyde

C5H10O (86.07316100000001)


   
   

gamma-Butyrolactone

gamma-Butyrolactone

C4H6O2 (86.0367776)


A butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. D012997 - Solvents

   

Diacetyl

4-01-00-03644 (Beilstein Handbook Reference)

C4H6O2 (86.0367776)


   

Isovaleraldehyde

Isovaleraldehyde

C5H10O (86.07316100000001)


A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives.

   

1,4-Butynediol

1,4-Butynediol

C4H6O2 (86.0367776)


   

Prenol

4-01-00-02129 (Beilstein Handbook Reference)

C5H10O (86.07316100000001)


3-Methyl-2-buten-1-ol is an endogenous metabolite. 3-Methyl-2-buten-1-ol is an endogenous metabolite.

   

Crotonic acid

2-Butenoic acid

C4H6O2 (86.0367776)


A but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. But-2-enoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis. Specifically, it is the product of reaction between (R)-3-Hydroxybutyric acid and fatty acid synthase. [HMDB]. NSC 8751 is an endogenous metabolite. NSC 8751 is an endogenous metabolite.

   

Vinyl acetic acid

Vinyl acetic acid

C4H6O2 (86.0367776)


   

isocrotonic acid

cis-2-butenoic acid

C4H6O2 (86.0367776)


A but-2-enoic acid having a cis- double bond at C-2.

   

pentan-3-one

pentan-3-one

C5H10O (86.07316100000001)


A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans.

   
   
   
   
   

Pentanal

Pentanal

C5H10O (86.07316100000001)


A saturated fatty aldehyde composed from five carbons in a straight chain.

   

Oxolan-3-one

Dihydrofuran-3(2H)-one

C4H6O2 (86.0367776)


   

(S)-2-Methylbutanal

(2S)-2-Methylbutanal

C5H10O (86.07316100000001)


A 2-methylbutanal that has S configuration.

   

Ethylvinylcarbinol

alpha-Ethylallyl alcohol

C5H10O (86.07316100000001)


   

Methylbutenol

alpha,alpha-Dimethylallyl alcohol

C5H10O (86.07316100000001)


   

2,3-Dihydrothiophene

dihydro-2-(3H)-Thiophene

C4H6S (86.0190196)


   

Vinyl sulfide

InChI=1\C4H6S\c1-3-5-4-2\h3-4H,1-2H

C4H6S (86.0190196)


   

2-Methyl-2-butenol

(2E)-2-methylbut-2-en-1-ol

C5H10O (86.07316100000001)


   

3-methylbut-3-en-2-ol

xi-3-Methyl-3-buten-2-ol

C5H10O (86.07316100000001)


   
   

FA 4:1

Dihydrofuran-2(3H)-one

C4H6O2 (86.0367776)


NSC 8751 is an endogenous metabolite. NSC 8751 is an endogenous metabolite.

   

FOH 5:1

3-METHYL-3-BUTEN-1-OL

C5H10O (86.07316100000001)


3-Methyl-2-buten-1-ol is an endogenous metabolite. 3-Methyl-2-buten-1-ol is an endogenous metabolite.

   

Pentan-2-one

Pentan-2-one

C5H10O (86.07316100000001)


A pentanone carrying an oxo substituent at position 2.

   
   

(R)-3-Hydroxy-gamma-butyrolactone

(R)-3-Hydroxy-gamma-butyrolactone

C4H6O2 (86.0367776)


   

3-penten-2-ol

trans-3-Penten-2-ol

C5H10O (86.07316100000001)


   
   
   
   
   

(2-METHYLCYCLOPROPYL)METHANOL

(2-METHYLCYCLOPROPYL)METHANOL

C5H10O (86.07316100000001)


   
   
   

3-fluoro-3-methylbut-1-yne

3-fluoro-3-methylbut-1-yne

C5H7F (86.0531754)


   

1,3-Dioxol-2-one

1,3-Dioxol-2-one

C3H2O3 (86.0003942)


   

Erythritol anhydride

2,2-Bioxirane,(2R,2S)-rel-

C4H6O2 (86.0367776)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

4-Fluoropyrazole

4-Fluoropyrazole

C3H3FN2 (86.028025)


   
   

3,4-Epoxytetrahydrofuran

3,4-Epoxytetrahydrofuran

C4H6O2 (86.0367776)


   
   

(1E)-1-Propen-1-ylboronic acid

(1E)-1-Propen-1-ylboronic acid

C3H7BO2 (86.0539072)


   

cis-1-Propene-1-boronic acid

cis-1-Propene-1-boronic acid

C3H7BO2 (86.0539072)


   

1-Methyl-3-azetidinamine

1-Methyl-3-azetidinamine

C4H10N2 (86.084394)


   

Acetaldehyde, dimethylhydrazone

N-[(E)-ethylideneamino]-N-methylmethanamine

C4H10N2 (86.084394)


   

cyclobutylhydrazine

cyclobutylhydrazine

C4H10N2 (86.084394)


   

3-Pyrrolidinamine

3-Pyrrolidinamine

C4H10N2 (86.084394)


   

diethyldiazene

diethyldiazene

C4H10N2 (86.084394)


   

1-Oxiranylethanone

1-Oxiranylethanone

C4H6O2 (86.0367776)


   
   

Borane - tetrahydrofuran (1:1)

Borane - tetrahydrofuran (1:1)

C4H11BO (86.0902906)


   
   

2-azidoethanamine

2-azidoethanamine

C2H6N4 (86.0592436)


   

(Z)-3-aminoprop-2-enamide

(Z)-3-aminoprop-2-enamide

C3H6N2O (86.0480106)


   

ETHYL-D5-AMINE HYDROCHLORIDE

ETHYL-D5-AMINE HYDROCHLORIDE

C2H3ClD5N (86.06590969)


   
   
   

3-Oxetanecarbaldehyde

3-Oxetanecarbaldehyde

C4H6O2 (86.0367776)


   
   
   

Methoxyl-d3-amine Hydrochloride

Methoxyl-d3-amine Hydrochloride

CH3ClD3NO (86.03262113400001)


   

1-(2-Azetidinyl)methanamine

1-(2-Azetidinyl)methanamine

C4H10N2 (86.084394)


   

magnesium methoxide

magnesium methoxide

C2H6MgO2 (86.0218276)


   

butyramidine

butyramidine

C4H10N2 (86.084394)


   
   

2-Imidazolidone hemihydrate

2-Imidazolidone hemihydrate

C3H6N2O (86.0480106)


   

Cyclopropylboronic acid

Cyclopropylboronic acid

C3H7BO2 (86.0539072)


   
   
   

2-Oxazolamine,4,5-dihydro-

2-Oxazolamine,4,5-dihydro-

C3H6N2O (86.0480106)


   
   
   

2-methylidene-1,3-dioxolane

2-methylidene-1,3-dioxolane

C4H6O2 (86.0367776)


   
   

3-methoxyacrolein

3-methoxyacrolein

C4H6O2 (86.0367776)


   
   

2-propen-1-yl-boronic acid

2-propen-1-yl-boronic acid

C3H7BO2 (86.0539072)


   
   
   

5H-Tetrazol-5-one,1,2-dihydro-

5H-Tetrazol-5-one,1,2-dihydro-

CH2N4O (86.02286020000001)


   
   

1-Pyrrolidinamine

1-Pyrrolidinamine

C4H10N2 (86.084394)


   

ethylideneurea

ethylideneurea

C3H6N2O (86.0480106)


   

1,4-Dioxin,2,3-dihydro-

1,4-Dioxin,2,3-dihydro-

C4H6O2 (86.0367776)


   

(1-Methylcyclopropyl)methanol

(1-Methylcyclopropyl)methanol

C5H10O (86.07316100000001)


   

trans-2,4-dimethyloxetane

trans-2,4-dimethyloxetane

C5H10O (86.07316100000001)


   
   

Hexahydropyridazine

Hexahydropyridazine

C4H10N2 (86.084394)


   

1,3-Cyclobutanediamine

1,3-Cyclobutanediamine

C4H10N2 (86.084394)


   

3-Hydroxy-cyclobutanon

3-Hydroxy-cyclobutanon

C4H6O2 (86.0367776)


   

(Cyclopropylmethyl)hydrazine

(Cyclopropylmethyl)hydrazine

C4H10N2 (86.084394)


   

Isopropenylboronic acid

Isopropenylboronic acid

C3H7BO2 (86.0539072)


   

acrylic acid methyl ester

acrylic acid methyl ester

C4H6O2 (86.0367776)


   
   

4-FLUORO-1H-IMIDAZOLE

4-FLUORO-1H-IMIDAZOLE

C3H3FN2 (86.028025)


   

2-Fluoro-1H-imidazole

2-Fluoro-1H-imidazole

C3H3FN2 (86.028025)


   
   
   
   

Piperidinium

Piperidinium

C5H12N+ (86.09696919999999)


The conjugate acid of piperidine; major species at pH 7.3.

   
   

Mesoxalaldehyde

Mesoxalaldehyde

C3H2O3 (86.0003942)


   
   
   
   

(2S,3S)-Diepoxybutane

2,2-Bioxirane,(2R,2S)-rel-

C4H6O2 (86.0367776)


   

2-Iminopropanoate

2-Iminopropanoate

C3H4NO2- (86.0242024)


A monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group.

   

2-Propanone, methylhydrazone

2-Propanone, methylhydrazone

C4H10N2 (86.084394)


   

Hydrazine, 1-methyl-1-(2-propenyl)-

Hydrazine, 1-methyl-1-(2-propenyl)-

C4H10N2 (86.084394)


   

Methyl(propyl)silane

Methyl(propyl)silane

C4H10Si (86.055174)


   

(1-Methyl-2-propenyl)hydrazine

(1-Methyl-2-propenyl)hydrazine

C4H10N2 (86.084394)


   

2-Aminoprop-2-enamide

2-Aminoprop-2-enamide

C3H6N2O (86.0480106)


   

AI3-06287

InChI=1\C4H6O2\c1-2-3-4(5)6\h2-3H,1H3,(H,5,6)\b3-2

C4H6O2 (86.0367776)


NSC 8751 is an endogenous metabolite. NSC 8751 is an endogenous metabolite.

   

Valeral

4-01-00-03268 (Beilstein Handbook Reference)

C5H10O (86.07316100000001)


   

AI3-23122

4-01-00-02132 (Beilstein Handbook Reference)

C5H10O (86.07316100000001)


   

Isovaleral

4-01-00-03291 (Beilstein Handbook Reference)

C5H10O (86.07316100000001)


   

Pentanone

Methyl propyl ketone [UN1249] [Flammable liquid]

C5H10O (86.07316100000001)


   

No Go

BUTANOIC ACID,4-HYDROXY,LACTONE GAMMA-BUTYROLACTONE

C4H6O2 (86.0367776)


D012997 - Solvents

   

1576-95-0

2-Penten-1-ol, (2Z)-

C5H10O (86.07316100000001)


   

1120-59-8

Thiophene, 2,3-dihydro-

C4H6S (86.0190196)


   

AI3-24194

3-Methylbutan-2-one [UN2397] [Flammable liquid]

C5H10O (86.07316100000001)


   

66095_FLUKA

Isopropenylethyl alcohol

C5H10O (86.07316100000001)


   

1576-96-1

trans-2-Penten-1-ol

C5H10O (86.07316100000001)


   

79-41-4

Methacrylic acid, inhibited [UN2531] [Corrosive]

C4H6O2 (86.0367776)


   

AI3-32117

Acetic acid, ethenyl-

C4H6O2 (86.0367776)


   

4675-87-0

(E)-2-methylbut-2-en-1-ol

C5H10O (86.07316100000001)


   

Pent-cis-2-en-1-ol

Pent-cis-2-en-1-ol

C5H10O (86.07316100000001)


(e)-2-penten-1-ol, also known as pent-2(E)-enol or trans-2-pentenol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (e)-2-penten-1-ol is considered to be a fatty alcohol lipid molecule (e)-2-penten-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (e)-2-penten-1-ol is an ethereal, fruity, and green tasting compound found in safflower and tea, which makes (e)-2-penten-1-ol a potential biomarker for the consumption of these food products (e)-2-penten-1-ol can be found primarily in feces.

   

Methylisopropyl ketone

Methylisopropyl ketone

C5H10O (86.07316100000001)


Methylisopropyl ketone, also known as isopropyl methyl ketone or 2-acetylpropane, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, methylisopropyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Methylisopropyl ketone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methylisopropyl ketone is a camphor tasting compound found in guava and potato, which makes methylisopropyl ketone a potential biomarker for the consumption of these food products.

   

(E)-2-penten-1-ol

(E)-2-penten-1-ol

C5H10O (86.07316100000001)


A 2-penten-1-ol in which the double bond has (E)-configuration. It is a volatile compound found in cooked mussels, olive oil, fermented cucumber brine and cashew apple juice. Isolated from grapes and fruits of Vaccinium subspecies (E)-2-Penten-1-ol is found in safflower and fruits.

   

(Z)-3-aminoacrylate

(Z)-3-aminoacrylate

C3H4NO2- (86.0242024)


   

(R)-2-methylpyrrolidinium

(R)-2-methylpyrrolidinium

C5H12N+ (86.09696919999999)


An organic cation obtained by protonation of the imino group of (R)-2-methylpyrrolidine. It is the major microspecies at pH 7.3

   

4-Iminobutylamine

4-Iminobutylamine

C4H10N2 (86.084394)


   

alpha,beta-Didehydroalaninate

alpha,beta-Didehydroalaninate

C3H4NO2- (86.0242024)


   
   

(C2H5)2SiH2

(C2H5)2SiH2

C4H10Si (86.055174)


   

Crotylhydrazine

Crotylhydrazine

C4H10N2 (86.084394)


   

(1E)-Ethanal ethylhydrazone

(1E)-Ethanal ethylhydrazone

C4H10N2 (86.084394)


   

1-Deuterio-1-methylsiletane

1-Deuterio-1-methylsiletane

C4H10Si (86.055174)


   

1,1-Dideuteriosilolane

1,1-Dideuteriosilolane

C4H10Si (86.055174)


   

piperazine

piperazine

C4H10N2 (86.084394)


P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02C - Antinematodal agents > P02CB - Piperazine and derivatives D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent

   
   

2,3-butanedione

butane-2,3-dione

C4H6O2 (86.0367776)


An alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation.

   
   

METHYL ACRYLATE

METHYL ACRYLATE

C4H6O2 (86.0367776)


   

VINYL ACETATE

SEC-BUTYLACETATE

C4H6O2 (86.0367776)


   

2-Methylbutanal

2-Methylbutyraldehyde

C5H10O (86.07316100000001)


A methylbutanal in which the methyl substituent is at position 2.

   
   

3-METHYL-2-BUTEN-1-OL

3-METHYL-2-BUTEN-1-OL

C5H10O (86.07316100000001)


3-Methyl-2-buten-1-ol is an endogenous metabolite. 3-Methyl-2-buten-1-ol is an endogenous metabolite.

   

2-Butyne-1,4-diol

2-Butyne-1,4-diol

C4H6O2 (86.0367776)


   
   
   

2,2-Bioxirane

2,2-Bioxirane,(2R,2S)-rel-

C4H6O2 (86.0367776)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

2-Penten-1-ol

(E)-2-penten-1-ol

C5H10O (86.07316100000001)


A primary allylic alcohol that is 2-pentene in which a hydrogen at position 1 has been replaced by a hydroxy group.

   

But-3-enoic acid

But-3-enoic acid

C4H6O2 (86.0367776)


That isomer of butenoic acid having the double bond at position C-3.

   

2-Imidazolidone

2-Imidazolidinone

C3H6N2O (86.0480106)


   

Isopentenyl alcohol

Isopentenyl alcohol

C5H10O (86.07316100000001)


A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms.

   
   

(Z)-2-penten-1-ol

(Z)-2-penten-1-ol

C5H10O (86.07316100000001)


A 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents.

   

Cyclopropanecarboxylate

CYCLOPROPANECARBOXYLIC ACID

C4H6O2 (86.0367776)


   
   

Divinyl sulfide

ethenylsulfanylethene

C4H6S (86.0190196)


   

Succindialdehyde

Succinic aldehyde

C4H6O2 (86.0367776)


   

N,N,N-Trimethylethenaminium

N,N,N-Trimethylethenaminium

C5H12N+ (86.09696919999999)


   

1,2,3,4-diepoxybutane

2,2-Bioxirane,(2R,2S)-rel-

C4H6O2 (86.0367776)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

   

2-Aminoacrylate

2-Aminoacrylate

C3H4NO2 (86.0242024)


The conjugate base of 2-aminoacrylic acid; major species at pH 7.3.

   

2-Butenoic acid

2-Butenoic acid

C4H6O2 (86.0367776)


A butenoic acid having the double bond at position C-2.

   

3-hydroxy-3-methylbut-1-ene

3-hydroxy-3-methylbut-1-ene

C5H10O (86.07316100000001)


A tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3.

   
   
   

(r)-3-methyl-3-buten-2-ol

(r)-3-methyl-3-buten-2-ol

C5H10O (86.07316100000001)


   

1-methyl-2-propylidenehydrazine

1-methyl-2-propylidenehydrazine

C4H10N2 (86.084394)


   
   

1,2-dioxol-3-one

1,2-dioxol-3-one

C3H2O3 (86.0003942)


   
   

2-(hydroxymethyl)cyclopropan-1-one

2-(hydroxymethyl)cyclopropan-1-one

C4H6O2 (86.0367776)


   

(2e)-4-hydroxybut-2-enal

(2e)-4-hydroxybut-2-enal

C4H6O2 (86.0367776)