Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2015-07-20 21:55:01 UTC
Primary IDFDB003406
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexanecarboxylic acid
DescriptionCyclohexanecarboxylic acid, also known as hexahydrobenzoic acid or carboxycyclohexane, 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. Cyclohexanecarboxylic acid exists in all living organisms, ranging from bacteria to humans. Cyclohexanecarboxylic acid is an acidic, cheese, and fruity tasting compound. Based on a literature review a small amount of articles have been published on Cyclohexanecarboxylic acid.
CAS Number98-89-5
Structure
Thumb
Synonyms
SynonymSource
CarboxycyclohexaneChEBI
CyclohexancarbonsaeureChEBI
Cyclohexane-1-carboxylateChEBI
Cyclohexanoic acidChEBI
Cyclohexylcarboxylic acidChEBI
Cyclohexylformic acidChEBI
Cyclohexylmethanoic acidChEBI
Hexahydrobenzoic acidChEBI
Cyclohexane-1-carboxylic acidGenerator
CyclohexanoateGenerator
CyclohexylcarboxylateGenerator
CyclohexylformateGenerator
CyclohexylmethanoateGenerator
HexahydrobenzoateGenerator
CyclohexanecarboxylateGenerator
Cyclohexanecarboxylic acid, calcium saltMeSH
Cyclohexanecarboxylic acid, cobalt saltMeSH
Cyclohexanecarboxylic acid, lead saltMeSH
Cyclohexanecarboxylic acid, potassium saltMeSH
Cyclohexanecarboxylic acid, sodium saltMeSH
Cyclohexanecarboxylic acid, sodium salt, 11C-labeledMeSH
7549-42-0 (Calcium salt)HMDB
FEMA 3531HMDB
hexahydro-Benzoic acidHMDB
Naphthenic acidHMDB
Naphthenoic acidHMDB
7549-42-0 (calcium salt)biospider
Benzoic acid, hexahydro-biospider
Predicted Properties
PropertyValueSource
Water Solubility8.01 g/LALOGPS
logP1.88ALOGPS
logP1.89ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.85 m³·mol⁻¹ChemAxon
Polarizability14.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O2
IUPAC namecyclohexanecarboxylic acid
InChI IdentifierInChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChI KeyNZNMSOFKMUBTKW-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1CCCCC1
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
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:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 65.60%; H 9.44%; O 24.97%DFC
Melting PointMp 31-32°DFC
Boiling PointBp13 120-121°DFC
Experimental Water Solubility4.6 mg/mL at 25 oCNIYAZOU,AN et al.(1975)
Experimental logP1.96HANSCH,C ET AL. (1995)
Experimental pKa4.9
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-MSCyclohexanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-03e9-9700000000-afedc669010cea1fff7aSpectrum
GC-MSCyclohexanecarboxylic acid, non-derivatized, GC-MS Spectrumsplash10-03e9-9700000000-afedc669010cea1fff7aSpectrum
Predicted GC-MSCyclohexanecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0036-9100000000-7b2d7325908346fef2d1Spectrum
Predicted GC-MSCyclohexanecarboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-008i-9300000000-6340158dcee214fd3ad4Spectrum
Predicted GC-MSCyclohexanecarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-0900000000-69422c2f22908125487eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-1900000000-2b1c359177d442da9138Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-056s-9500000000-8b79211c98aa33e6b31aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-a73dd06af262b4a9ef25Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-0018f47571feaf232ff8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3900000000-5f7af485316f5734f31cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9400000000-4891c30e0de9b93142c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-4e84d360f5dcc7c27e10Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3900000000-e6c3bee1d7b7769e57d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-9500000000-9de2d40e8ed9e23f88feSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-e176edd2be2d6a23fcc9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9600000000-77f543a59e6f66639edfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9000000000-4a0ef320aa7c76cac141Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-c916f1bfef6f2963671fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-108ecb5ab434b95e7d34Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-f378592e25c39276f7c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-453e95f5b7e9124e523bSpectrum
NMRNot Available
ChemSpider ID7135
ChEMBL IDNot Available
KEGG Compound IDC09822
Pubchem Compound ID7413
Pubchem Substance IDNot Available
ChEBI ID36096
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31342
CRC / DFC (Dictionary of Food Compounds) IDCXX15-R:CXX15-R
EAFUS ID790
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000334
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036731
SuperScent IDNot Available
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acidic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  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.
tropical
  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