FComEx: Benzoic acid (PC000511)

Record Information

Version

1.0

Creation date

2015-10-09 22:31:05 UTC

Update date

2017-01-19 02:36:26 UTC

FoodComEx ID

PC000511

FoodDB Record

FDB008739

Chemical Information

Name

Benzoic acid

Description

Widespread in plants especies in essential oils and fruits, mostly in esterified formand is also present in butter, cooked meats, pork fat, white wine, black and green tea, mushroom and Bourbon vanilla. It is used in foodstuffs as antimicrobial and flavouring agent and as preservative. In practical food preservation, the Na salt of benzoic acid is the most widely used form (see MDQ71-S). The antimicrobial activity comprises a wide range of microorganisms, particularly yeasts and moulds. Undissociated benzoic acid is more effective than dissociated, thus the preservative action is more efficient in acidic foodstuffs. Typical usage levels are 500-2000 ppm. Benzoic acid is found in many foods, some of which are animal foods, common grape, lovage, and fruits.

CAS Number

65-85-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Acid, benzoic	biospider
Acide benzoique	ChEBI
Aromatic carboxylate	Generator
Aromatic carboxylic acid	ChEBI
Benzenecarboxylate	Generator
Benzenecarboxylic acid	db_source
Benzeneformate	Generator
Benzeneformic acid	ChEBI
Benzenemethanoate	Generator
Benzenemethanoic acid	ChEBI
Benzenemethonic acid	HMDB
Benzoesaeure	ChEBI
Carboxybenzene	HMDB
Diacylate	HMDB
Diacylic acid	HMDB
Dracylate	Generator
E210	db_source
FEMA 2131	db_source
Oracylic acid	HMDB
Phenylcarboxylate	Generator
Phenylcarboxylic acid	ChEBI
Phenylformate	Generator

Chemical Formula

C7H6O2

IUPAC name

benzoic acid

InChI Identifier

InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChI Key

WPYMKLBDIGXBTP-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=CC=CC=C1

Average Molecular Weight

122.123

Monoisotopic Molecular Weight

122.036779433

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzoic acids (CHEBI:30746 )

Physico-Chemical Properties - Experimental

Property	Value	Reference
Experimental logP	1.87	HANSCH,C ET AL. (1995)
Experimental Water Solubility	3.4 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point	Mp 122°	DFC

Foods of Origin