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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:29 UTC
Update Date2019-07-23 06:08:33 UTC
HMDB IDHMDB0031352
Secondary Accession Numbers
  • HMDB31352
Metabolite Identification
Common NameCyclohexyl acetate
DescriptionCyclohexyl acetate, also known as adronal acetate or cyclohexanolazetat, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Cyclohexyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Cyclohexyl acetate is a sweet, ethereal, and fruity tasting compound. Outside of the human body, Cyclohexyl acetate has been detected, but not quantified in, several different foods, such as brassicas, onion-family vegetables, pulses, and soy beans. This could make cyclohexyl acetate a potential biomarker for the consumption of these foods.
Structure
Data?1563862113
Synonyms
ValueSource
Cyclohexyl acetic acidGenerator
Acetic acid cyclohexyl esterHMDB
Acetic acid, cyclohexyl esterHMDB
Adronal acetateHMDB
Cyclohexane acetateHMDB
Cyclohexanol, acetateHMDB
CyclohexanolazetatHMDB
Cyclohexanyl acetateHMDB
Cyclohexyl ester OF acetic acidHMDB
Cyclohexylester kyseliny octoveHMDB
FEMA 2349HMDB
H.a. solventHMDB
Hexalin acetateHMDB
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Namecyclohexyl acetate
Traditional Namecyclohexyl acetate
CAS Registry Number622-45-7
SMILES
CC(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChI KeyYYLLIJHXUHJATK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-65 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.06 g/LALOGPS
logP2.05ALOGPS
logP1.72ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.43 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-80d076308eba33206483Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00l6-9000000000-e34ef1930e205ff0aa2aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9000000000-8443f1d6b95adb627f0fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-2a38c930370a401b9e0eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-19ac28671ee5bdd23df4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-80d076308eba33206483Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00l6-9000000000-e34ef1930e205ff0aa2aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9000000000-8443f1d6b95adb627f0fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-2a38c930370a401b9e0eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-19ac28671ee5bdd23df4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9100000000-dd13f2cc9a5663fc8f24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-09d59a27a326fd92a061Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9600000000-33dae631b9bedca5364eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6574346661b9d50f6ad1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-e1264bd326a74392c73aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9300000000-af184300aa181a0f0d80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-46f9b1ba588cd118074aSpectrum
MSMass Spectrum (Electron Ionization)splash10-00l6-9000000000-4b9c4560b1b0992b9feaSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003417
KNApSAcK IDNot Available
Chemspider ID11647
KEGG Compound IDC12297
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12146
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .