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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:56 UTC
Update Date2023-02-21 17:20:29 UTC
HMDB IDHMDB0031403
Secondary Accession Numbers
  • HMDB31403
Metabolite Identification
Common NameCyclohexaneacetic acid
DescriptionCyclohexaneacetic acid, also known as cyclohexylethanoic acid, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Cyclohexaneacetic acid is an acetic, caramel, and cheese tasting compound. Based on a literature review a significant number of articles have been published on Cyclohexaneacetic acid.
Structure
Thumb
Synonyms
ValueSource
Cyclohexylethanoic acidChEBI
CyclohexylethanoateGenerator
CyclohexaneacetateGenerator
Cyclohexaneacetic acidChEBI
2-CyclohexylacetateGenerator, HMDB
Cyclohexane-acetic acidHMDB
Cyclohexylacetic acidHMDB
FEMA 2347HMDB
Hexahydrophenylacetic acidHMDB
CyclohexylacetateGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name2-cyclohexylacetic acid
Traditional Namecyclohexaneacetic acid
CAS Registry Number5292-21-7
SMILES
OC(=O)CC1CCCCC1
InChI Identifier
InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
InChI KeyLJOODBDWMQKMFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point242.00 to 243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.88 mg/mL at 25 °CNot Available
LogP2.850The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003477
KNApSAcK IDNot Available
Chemspider ID20080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21363
PDB IDNot Available
ChEBI ID37277
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Iwaki H, Nakai E, Nakamura S, Hasegawa Y: Isolation and characterization of new cyclohexylacetic acid-degrading bacteria. Curr Microbiol. 2008 Aug;57(2):107-10. doi: 10.1007/s00284-008-9158-0. Epub 2008 Apr 8. [PubMed:18392890 ]
  2. Quesnel DM, Bhaskar IM, Gieg LM, Chua G: Naphthenic acid biodegradation by the unicellular alga Dunaliella tertiolecta. Chemosphere. 2011 Jul;84(4):504-11. doi: 10.1016/j.chemosphere.2011.03.012. Epub 2011 Apr 2. [PubMed:21459409 ]
  3. Valente MM, Bortolotto V, Cuccurazzu B, Ubezio F, Meneghini V, Francese MT, Canonico PL, Grilli M: alpha2delta ligands act as positive modulators of adult hippocampal neurogenesis and prevent depression-like behavior induced by chronic restraint stress. Mol Pharmacol. 2012 Aug;82(2):271-80. doi: 10.1124/mol.112.077636. Epub 2012 May 9. [PubMed:22572885 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .