FComEx: Propanedioic acid (PC000074)

Record Information

Version

1.0

Creation date

2015-10-09 22:28:00 UTC

Update date

2017-01-19 02:36:12 UTC

FoodComEx ID

PC000074

FoodDB Record

FDB008117

Chemical Information

Name

Propanedioic acid

Description

Malonic acid, also known as malonate or H2MALO, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing two carboxylic acid groups. Malonic acid is a very hydrophobic molecule, practically insoluble in water. Malonic acid exists in all living species, ranging from bacteria to humans. In humans, malonic acid is involved in fatty acid biosynthesis. Malonic acid has also been detected, but not quantified, in several different foods, such as red beetroots, corns, scarlet beans, common beets, and cow milks. Industrially, it is used in a number of manufacturing processes as a high value specialty chemical, including the electronics industry, flavors and fragrances industry, specialty solvents, polymer crosslinking, and pharmaceutical industry.

CAS Number

141-82-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
1,3-Propanedioic acid	biospider
alpha,Omega-dicarboxylic acid	HMDB
Carboxyacetic acid	HMDB
Dicarboxylate	biospider
Dicarboxylic acid	HMDB
Dicarboxymethane	biospider
H2Malo	ChEBI
HOOC-CH2-COOH	ChEBI
Kyselina malonova	HMDB
Malonate	biospider
Malonate dicarboxylic acid	HMDB
Malonic acid	ChEBI
Malonic acid, 8CI	db_source
Metahnedicarboxylic acid	HMDB
Methanedicarbonic acid	biospider
Methanedicarboxylic acid	db_source
Propanedioate	biospider
Propanedioic acid	biospider
Propanedioic acid dithallium salt	HMDB
Propanediolic acid	HMDB
Thallium malonate	HMDB

Chemical Formula

C3H4O4

IUPAC name

propanedioic acid

InChI Identifier

InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

InChI Key

OFOBLEOULBTSOW-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CC(O)=O

Average Molecular Weight

104.0615

Monoisotopic Molecular Weight

104.010958616

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,omega-dicarboxylic acid (CHEBI:30794 )
Dicarboxylic acids (LMFA01170041 )

Physico-Chemical Properties - Experimental

Property	Value	Reference
Experimental logP	-0.81	HANSCH,C ET AL. (1995)
Experimental Water Solubility	763 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point	Mp 135.6°	DFC

Foods of Origin