FComEx: Hexanedioic acid (PC000154)

Record Information

Version

1.0

Creation date

2015-10-09 22:28:53 UTC

Update date

2017-01-19 02:36:15 UTC

FoodComEx ID

PC000154

FoodDB Record

FDB008309

Chemical Information

Name

Hexanedioic acid

Description

Constituent of beet juice, pork fat, guava fruit (Psidium guajava), papaya (Carica papaya) and raspberry (Rubus idaeus). Food acidulant Adipic acid is a compound of the class of carboxylic acids that is derived from oxidation of various fats. It is a white crystalline powder appearing as an acid in aqueous circumstances, though it is not highly soluble (wikipedia); Adipic acid, like most carboxylic acids, is a mild skin irritant. It is mildly toxic, with LD50 of 3600 mg/kg for oral ingestion by rats.; By far the majority of the 2.5 billion kg of adipic acid produced annually is used as monomer for the production of nylon by a polycondensation reaction with hexamethylene diamine forming 6,6-nylon. Other major applications also involve polymers: it is a monomer for production of Polyurethane and its esters are plasticizers, especially in PVC. Hexanedioic acid is found in many foods, some of which are common beet, red beetroot, fats and oils, and root vegetables.

CAS Number

124-04-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1, 4-Butanedicarboxylic acid	biospider
1,4-Butanedicarboxylate	Generator
1,4-Butanedicarboxylic acid	biospider
1,6-HEXANE-DIOIC ACID	biospider
1,6-Hexanedioate	biospider
1,6-Hexanedioic acid	biospider
3385-41-9 (di-ammonium salt)	biospider
7486-38-6 (di-hydrochloride salt)	biospider
7486-39-7 (magnesium[1:1] salt)	biospider
Acifloctin	biospider
Acinetten	biospider
Adi-pure	biospider
Adi-pure high purity adipic acid	biospider
Adi-pure lga adipic acid	biospider
Adi-pure(r) high purity adipic acid	biospider
Adi-pure(r) lga adipic acid	biospider
Adilactetten	biospider
Adipate	biospider
Adipic acid	db_source
Adipinate	biospider
Adipinic acid	biospider
Adipinsaeure	ChEBI
Butane-1,4-dicarboxylic acid	db_source
e 355	ChEBI
e-355	ChEBI
E355	db_source
FEMA 2011	db_source
Hexan-1,6-dicarboxylate	biospider
Hexanedioate	biospider
Hexanedioc acid	biospider
Hexanedioic acid, sodium salt	biospider
INS no. 355	ChEBI
Kyselina adipova	HMDB
Molten adipate	biospider
Molten adipic acid	biospider

Chemical Formula

C6H10O4

IUPAC name

hexanedioic acid

InChI Identifier

InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChI Key

WNLRTRBMVRJNCN-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCCCC(O)=O

Average Molecular Weight

146.1412

Monoisotopic Molecular Weight

146.057908808

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
Dicarboxylic 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

alpha,omega-dicarboxylic acid (CHEBI:30832 )
Dicarboxylic acids (LMFA01170048 )

Physico-Chemical Properties - Experimental

Property	Value	Reference
Experimental logP	0.08	HANSCH,C ET AL. (1995)
Experimental Water Solubility	30.8 mg/mL at 34 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point	Mp 153° (149-150°)	DFC

Foods of Origin