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Showing Compound Cyclohexaneacetic acid (FDB003477)

Record Information
Version1.0
Creation date2010-04-08 22:05:49 UTC
Update date2015-07-20 21:55:32 UTC
Primary IDFDB003477
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number5292-21-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Cyclohexylethanoic acidChEBI
CyclohexylethanoateGenerator
CyclohexaneacetateGenerator
Cyclohexaneacetic acidChEBI
2-CyclohexylacetateGenerator, HMDB
Cyclohexane-acetic acidHMDB
Cyclohexylacetic acidHMDB
FEMA 2347HMDB
Hexahydrophenylacetic acidHMDB
CyclohexylacetateGenerator
Predicted Properties
PropertyValueSource
Water Solubility1.97 g/LALOGPS
logP2.53ALOGPS
logP2.08ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.42 m³·mol⁻¹ChemAxon
Polarizability15.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O2
IUPAC name2-cyclohexylacetic acid
InChI IdentifierInChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
InChI KeyLJOODBDWMQKMFB-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CC1CCCCC1
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
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
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.57%; H 9.92%; O 22.50%DFC
Melting PointMp 33° (27°)DFC
Boiling PointBp13 135°DFC
Experimental Water Solubility2.88 mg/mL at 25 oCNIYAZOV,AN et al. (1975)
Experimental logPNot Available
Experimental pKa4.8
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSCyclohexaneacetic acid, non-derivatized, GC-MS Spectrumsplash10-03e9-9000000000-b41e00ae96a1ce010432Spectrum
GC-MSCyclohexaneacetic acid, non-derivatized, GC-MS Spectrumsplash10-03e9-9000000000-b41e00ae96a1ce010432Spectrum
Predicted GC-MSCyclohexaneacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001m-9200000000-3d8ad65cdc383f430c9dSpectrum
Predicted GC-MSCyclohexaneacetic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00gj-9400000000-7cdd05f72c97b91c269cSpectrum
Predicted GC-MSCyclohexaneacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-b63c5ef41c7cf805c7362017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9300000000-1d638fea85a12d8a5e732017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-2233ab05a2190a3377412017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-4900000000-f7f783e99f31ea43521f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006w-7900000000-204d44166f324eeec4ec2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9100000000-9c2931c97170ee18763e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-9500000000-7adc865363cd35cd86cf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0564-9100000000-7601578deffb68f989142021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-9000000000-ad139cf8b04b6b2540a82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-ba39166ce90fde52906a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9700000000-52ea16a38cf8013a8c462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-2590b1d09f1ca638d6ed2021-09-22View Spectrum
NMRNot Available
ChemSpider ID20080
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21363
Pubchem Substance IDNot Available
ChEBI ID37277
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31403
CRC / DFC (Dictionary of Food Compounds) IDCZB80-P:CZB80-P
EAFUS ID789
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028891
SuperScent ID21363
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
jasmine
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acetic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference