FComEx: Octanoic acid (PC000008)

Record Information

Version

1.0

Creation date

2015-10-09 22:27:16 UTC

Update date

2017-01-19 02:36:09 UTC

FoodComEx ID

PC000008

FoodDB Record

FDB003336

Chemical Information

Name

Octanoic acid

Description

Widespread in plant oils, free and as glyceridesand is also present in apple, banana, orange juice and peel, pineapple, cognac, calamus, blue cheeses, cheddar cheese, Swiss cheese, feta cheese and other cheeses. Flavouring agent, defoamer, lubricant, binder and antimicrobial preservative in cheese wraps Caprylic acid is the common name for the eight-carbon saturated fatty acid known by the systematic name octanoic acid. It is found naturally in the milk of various mammals, and it is a minor constituent of coconut oil and palm kernel oil. It is an oily liquid that is minimally soluble in water with a slightly unpleasant rancid-like smell. Octanoic acid is found in many foods, some of which are salad, mango, ice cream, and anise.

CAS Number

124-07-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Heptanecarboxylate	biospider
1-Heptanecarboxylic acid	biospider
1-Octanoic acid	biospider
8:0	ChEBI
Acide octanoique	ChEBI
Acido octanoico	ChEBI
Acidum octanocium	ChEBI
C8:0	ChEBI
Caprylate	biospider
Caprylic acid	db_source
Capryloate	biospider
CH3-[CH2]6-COOH	ChEBI
Emery 657	HMDB
Enantic acid	biospider
FEMA 2799	db_source
Heptane-1-carboxylic acid	db_source
Kaprylsaeure	ChEBI
Kortacid 0899	HMDB
Lunac 8-95	HMDB
Lunac 8-98	HMDB
N-Caprylate	biospider
N-Caprylic acid	biospider
N-Octanoate	biospider
N-Octanoic acid	biospider
N-Octoate	biospider
N-Octoic acid	biospider
N-Octylate	biospider
N-Octylic acid	db_source
Neo-fat 8	HMDB
Neo-fat 8S	HMDB
Octanoate	biospider
OCTANOate (caprylate)	Generator
OCTANOIC ACID (caprylIC ACID)	ChEBI
Octansaeure	ChEBI
Octic acid	biospider
Octoate	Generator
Octoic acid	db_source
Octylate	biospider
Octylic acid	biospider
Prifac 2901	HMDB

Chemical Formula

C8H16O2

IUPAC name

octanoic acid

InChI Identifier

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

InChI Key

WWZKQHOCKIZLMA-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(O)=O

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

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

Substituents

Medium-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid (CHEBI:28837 )
straight-chain saturated fatty acid (CHEBI:28837 )
Straight chain fatty acids (C06423 )
Saturated fatty acids (C06423 )
Straight chain fatty acids (LMFA01010008 )

Physico-Chemical Properties - Experimental

Property	Value	Reference
Experimental logP	3.05	HANSCH,C ET AL. (1995)
Experimental Water Solubility	0.789 mg/mL at 30 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point	Mp 16°	DFC

Foods of Origin