Showing Compound Hexanedioic acid (FDB008309)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:01 UTC

Update date

2019-11-26 03:02:26 UTC

Primary ID

FDB008309

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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

Predicted Properties

Not Available

Chemical Formula

C6H10O4

IUPAC name

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

Classification

Not classified

Ontology

Physiological effect

Health effect:

Health condition:

Anorexia nervosa

Metabolism and nutrition disorders:

Glutaric aciduria type 2

Cancer:

Lung cancer

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Synthetic:

Personal care product

Biological:

Plant

Microbe:

Escherichia:

Escherichia coli

Biological location:

Organ and components:

Biofluid and excreta:

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Environmental role:

Air pollutant

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 49.31%; H 6.90%; O 43.79%	DFC
Melting Point	Mp 153° (149-150°)	DFC
Boiling Point	Bp15 216°	DFC
Experimental Water Solubility	30.8 mg/mL at 34 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	0.08	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

30832

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00448

CRC / DFC (Dictionary of Food Compounds) ID

DFV47-H:DFV47-H

EAFUS ID

Dr. Duke ID

ADIPIC-ACID

BIGG ID

Not Available

KNApSAcK ID

C00001178

HET ID

0L1

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1001801

SuperScent ID

Not Available

Wikipedia ID

Adipic acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
acidulant	64047	Any substance which is added to food to preserve or enhance its flavour and/or appearance.	DUKE
irritant			DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
odorless	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).