Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2018-05-29 18:27:01 UTC
Primary IDFDB003417
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number622-45-7
Structure
Thumb
Synonyms
SynonymSource
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
Cyclohexyl ester of acetic acidbiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O2
IUPAC namecyclohexyl acetate
InChI IdentifierInChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChI KeyYYLLIJHXUHJATK-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1CCCCC1
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 67.57%; H 9.92%; O 22.50%DFC
Melting Point-65 oC
Boiling PointBp 175°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd154 0.98DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-80d076308eba33206483View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00l6-9000000000-e34ef1930e205ff0aa2aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9000000000-8443f1d6b95adb627f0fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-2a38c930370a401b9e0eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-19ac28671ee5bdd23df4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-80d076308eba33206483View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00l6-9000000000-e34ef1930e205ff0aa2aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9000000000-8443f1d6b95adb627f0fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-2a38c930370a401b9e0eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-19ac28671ee5bdd23df4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9100000000-dd13f2cc9a5663fc8f24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-09d59a27a326fd92a061View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9600000000-33dae631b9bedca5364eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6574346661b9d50f6ad1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-e1264bd326a74392c73aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9300000000-af184300aa181a0f0d80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-46f9b1ba588cd118074aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00l6-9000000000-4b9c4560b1b0992b9feaView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11647
ChEMBL IDNot Available
KEGG Compound IDC12297
Pubchem Compound ID12146
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31352
CRC / DFC (Dictionary of Food Compounds) IDCXZ69-U:CXZ71-P
EAFUS ID795
Dr. Duke IDACETIC-ACID-CYCLOHEXYL-ESTER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006021
SuperScent ID12146
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
musty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).