3-methylvaleric acid (CHEBI:166883)

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ChEBI Name	3-methylvaleric acid

ChEBI ID	CHEBI:166883

Definition	A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Mark Williams

Supplier Information

Download	Molfile XML SDF

Formula

C6H12O2

Net Charge

Average Mass

116.160

Monoisotopic Mass

116.08373

InChI

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

InChIKey

IGIDLTISMCAULB-UHFFFAOYSA-N

SMILES

CCC(C)CC(O)=O

Metabolite of Species	Details
Nicotiana glutinosa (NCBI:txid35889)	Found in flower (BTO:0000469). See: PubMed
Nicotiana rustica (NCBI:txid4093)	Found in flower (BTO:0000469). See: PubMed
Nicotiana tabacum (NCBI:txid4097)	Found in flower (BTO:0000469). See: PubMed
Hortiboletus rubellus (NCBI:txid545451)	See: PubMed
Manduca sexta (NCBI:txid7130)	Found in faeces (UBERON:0001988). See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. animal metabolite Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals. fungal metabolite Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds. flavouring agent A food additive that is used to added improve the taste or odour of a food.

Application(s):	flavouring agent A food additive that is used to added improve the taste or odour of a food.

ChEBI Ontology
Outgoing	3-methylvaleric acid (CHEBI:166883) has role animal metabolite (CHEBI:75767) 3-methylvaleric acid (CHEBI:166883) has role flavouring agent (CHEBI:35617) 3-methylvaleric acid (CHEBI:166883) has role fungal metabolite (CHEBI:76946) 3-methylvaleric acid (CHEBI:166883) has role plant metabolite (CHEBI:76924) 3-methylvaleric acid (CHEBI:166883) is a branched-chain saturated fatty acid (CHEBI:39417) 3-methylvaleric acid (CHEBI:166883) is a methyl-branched fatty acid (CHEBI:62499) 3-methylvaleric acid (CHEBI:166883) is a monocarboxylic acid (CHEBI:25384) 3-methylvaleric acid (CHEBI:166883) is a short-chain fatty acid (CHEBI:26666) 3-methylvaleric acid (CHEBI:166883) is conjugate acid of 3-methylvalerate (CHEBI:167610)

Incoming	3-methylvalerate (CHEBI:167610) is conjugate base of 3-methylvaleric acid (CHEBI:166883)

IUPAC Name

3-methylpentanoic acid

Synonyms	Sources
2-methylbutane-1-carboxylic acid	ChemIDplus
3-ethylbutanoic acid	ChEBI
3-methyl-n-valeric acid	NIST Chemistry WebBook
3-methyl-pentanoic acid	LIPID MAPS
β-methylvaleric acid	ChemIDplus

Last Modified

27 November 2020