FComEx: Hexanoic acid (PC000050)

Record Information

Version

1.0

Creation date

2015-10-09 22:27:43 UTC

Update date

2017-01-19 02:36:11 UTC

FoodComEx ID

PC000050

FoodDB Record

FDB013897

Chemical Information

Name

Hexanoic acid

Description

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 Hexanoic acid (common name caproic acid), is the carboxylic acid derived from hexane with the general formula C5H11COOH. It is a colorless oily liquid with an odor reminiscent 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 gives the decomposing fleshy seed coat of the ginkgo its characteristic unpleasant odor. Hexanoic acid is found in many foods, some of which are tapioca pearl, meat bouillon, pecan nut, and oval-leaf huckleberry.

CAS Number

142-62-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Hexanoate	biospider
1-Hexanoic acid	biospider
1-Pentanecarboxylate	biospider
1-Pentanecarboxylic acid	biospider
6:0	ChEBI
Butylacetate	biospider
Butylacetic acid	biospider
C6:0	ChEBI
Caproate	biospider
Caproic acid	db_source
Capronate	biospider
Capronic acid	biospider
CH3-[CH2]4-COOH	ChEBI
FEMA 2559	db_source
Hexanoate	biospider
Hexoate	biospider
Hexoic acid	db_source
Hexylate	biospider
Hexylic acid	db_source
N-Caproate	biospider
N-Caproic acid	biospider
N-Hexanoate	biospider
N-Hexanoic acid	biospider
N-Hexoate	biospider
N-Hexoic acid	biospider
N-Hexylate	biospider
N-Hexylic acid	biospider
Pentane-1-carboxylic acid	db_source
Pentanecarboxylate	Generator
Pentanecarboxylic acid	biospider
Pentiformate	Generator
Pentiformic acid	biospider
Pentylformate	biospider
Pentylformic acid	biospider

Chemical Formula

C6H12O2

IUPAC name

hexanoic acid

InChI Identifier

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

InChI Key

FUZZWVXGSFPDMH-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(O)=O

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents