Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2019-11-26 03:02:26 UTC
Primary IDFDB008309
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexanedioic acid
DescriptionConstituent 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 Number124-04-9
Structure
Thumb
Synonyms
SynonymSource
1, 4-Butanedicarboxylic acidbiospider
1,4-ButanedicarboxylateGenerator
1,4-Butanedicarboxylic acidbiospider
1,6-HEXANE-DIOIC ACIDbiospider
1,6-Hexanedioatebiospider
1,6-Hexanedioic acidbiospider
3385-41-9 (di-ammonium salt)biospider
7486-38-6 (di-hydrochloride salt)biospider
7486-39-7 (magnesium[1:1] salt)biospider
Acifloctinbiospider
Acinettenbiospider
Adi-purebiospider
Adi-pure high purity adipic acidbiospider
Adi-pure lga adipic acidbiospider
Adi-pure(r) high purity adipic acidbiospider
Adi-pure(r) lga adipic acidbiospider
Adilactettenbiospider
Adipatebiospider
Adipic aciddb_source
Adipinatebiospider
Adipinic acidbiospider
AdipinsaeureChEBI
Butane-1,4-dicarboxylic aciddb_source
e 355ChEBI
e-355ChEBI
E355db_source
FEMA 2011db_source
Hexan-1,6-dicarboxylatebiospider
Hexanedioatebiospider
Hexanedioc acidbiospider
Hexanedioic acid, sodium saltbiospider
INS no. 355ChEBI
Kyselina adipovaHMDB
Molten adipatebiospider
Molten adipic acidbiospider
Predicted PropertiesNot Available
Chemical FormulaC6H10O4
IUPAC name
InChI IdentifierInChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChI KeyWNLRTRBMVRJNCN-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCCC(O)=O
Average Molecular Weight146.1412
Monoisotopic Molecular Weight146.057908808
Classification
ClassificationNot classified
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 49.31%; H 6.90%; O 43.79%DFC
Melting PointMp 153° (149-150°)DFC
Boiling PointBp15 216°DFC
Experimental Water Solubility30.8 mg/mL at 34 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.08HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID191
ChEMBL IDCHEMBL1157
KEGG Compound IDC06104
Pubchem Compound ID196
Pubchem Substance IDNot Available
ChEBI ID30832
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00448
CRC / DFC (Dictionary of Food Compounds) IDDFV47-H:DFV47-H
EAFUS ID64
Dr. Duke IDADIPIC-ACID
BIGG IDNot Available
KNApSAcK IDC00001178
HET ID0L1
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001801
SuperScent IDNot Available
Wikipedia IDAdipic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
acidulant64047 Any substance which is added to food to preserve or enhance its flavour and/or appearance.DUKE
irritantDUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot 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).