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Cyclohexyl acetate (FDB003417)

Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2019-11-26 02:59:11 UTC
Primary IDFDB003417
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexyl acetate
DescriptionCyclohexyl acetate 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 a sweet, ethereal, and fruity tasting compound. Cyclohexyl acetate has been detected, but not quantified in, several different foods, such as pulses, garden onion (var.), brassicas, welsh onions (Allium fistulosum), and red onion. This could make cyclohexyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyclohexyl acetate.
CAS Number622-45-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not 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
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00l6-9000000000-4b9c4560b1b0992b9fea2015-03-01View Spectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-80d076308eba33206483Spectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-00l6-9000000000-e34ef1930e205ff0aa2aSpectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-001l-9000000000-8443f1d6b95adb627f0fSpectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-2a38c930370a401b9e0eSpectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-19ac28671ee5bdd23df4Spectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-80d076308eba33206483Spectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-00l6-9000000000-e34ef1930e205ff0aa2aSpectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-001l-9000000000-8443f1d6b95adb627f0fSpectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-2a38c930370a401b9e0eSpectrum
GC-MSCyclohexyl acetate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-19ac28671ee5bdd23df4Spectrum
Predicted GC-MSCyclohexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9100000000-dd13f2cc9a5663fc8f24Spectrum
Predicted GC-MSCyclohexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-09d59a27a326fd92a0612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9600000000-33dae631b9bedca5364e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6574346661b9d50f6ad12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-e1264bd326a74392c73a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9300000000-af184300aa181a0f0d802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-46f9b1ba588cd118074a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-9100000000-96eefab3a7e75e5d3d7a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9000000000-761513eaa3c0cff83a032021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9000000000-7aad39e64887f169d6132021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-9200000000-7be9f57da1c480fe43332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-dd32da2ec7bc6346dcba2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1cee9d85431ba1de3a562021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
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).