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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:36 UTC
Update Date2023-02-21 17:20:28 UTC
HMDB IDHMDB0031362
Secondary Accession Numbers
  • HMDB31362
Metabolite Identification
Common NameCyclohexylethyl acetate
DescriptionCyclohexylethyl 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). Cyclohexylethyl acetate is a green, mint, and plant tasting compound. Based on a literature review very few articles have been published on Cyclohexylethyl acetate.
Structure
Data?1677000028
Synonyms
ValueSource
Cyclohexylethyl acetic acidGenerator
2-Cyclohexylethyl acetateHMDB
Acetic acid, cyclohexylethyl esterHMDB
Cyclohexane ethyl acetateHMDB
Cyclohexaneethanol acetateHMDB
Cyclohexaneethanol, 1-acetateHMDB
Cyclohexaneethanol, acetateHMDB
Cyclohexaneethyl acetateHMDB
Ethylcyclohexyl acetateHMDB
FEMA 2348HMDB
Hexahydrophenethyl acetateHMDB
Hexahydrophenyl ethyl acetateHMDB
2-Cyclohexylethyl acetic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name2-cyclohexylethyl acetate
Traditional Namecyclohexaneethanol, acetate
CAS Registry Number21722-83-8
SMILES
CC(=O)OCCC1CCCCC1
InChI Identifier
InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChI KeyNOTFZGFABLVTIG-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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility49.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.510The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.067 g/LALOGPS
logP3.34ALOGPS
logP2.4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.84 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.83331661259
DarkChem[M-H]-135.82131661259
DeepCCS[M+H]+143.6230932474
DeepCCS[M-H]-140.92330932474
DeepCCS[M-2H]-176.8630932474
DeepCCS[M+Na]+152.36130932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-146.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexylethyl acetateCC(=O)OCCC1CCCCC11683.9Standard polar33892256
Cyclohexylethyl acetateCC(=O)OCCC1CCCCC11238.9Standard non polar33892256
Cyclohexylethyl acetateCC(=O)OCCC1CCCCC11280.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyclohexylethyl acetate EI-B (Non-derivatized)splash10-00lu-9000000000-4ee0e254163cd90a6c032017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexylethyl acetate EI-B (Non-derivatized)splash10-00lu-9000000000-4ee0e254163cd90a6c032018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexylethyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-5ee2605c2a3905ec3e462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexylethyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 10V, Positive-QTOFsplash10-00di-2900000000-41e85b4b3bdee5936a092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Positive-QTOFsplash10-03di-5900000000-acac507f91bca2717ce52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Positive-QTOFsplash10-0006-9100000000-9f5a3450e6e0348663062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 10V, Negative-QTOFsplash10-014i-4900000000-e3cf04a9cf8bab72c9502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-edb1440d1f9654233ea52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Negative-QTOFsplash10-0a4i-9100000000-8aa4151cc3166a8b05412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 10V, Negative-QTOFsplash10-066r-6900000000-680ffae6d84d022c7f1c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-2743eca535d10378567e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-4cea3e7a9874b297a8d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 10V, Positive-QTOFsplash10-03e9-6900000000-d36993a7eab3efa871c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 20V, Positive-QTOFsplash10-06sl-9300000000-e3c8cfc7ec0edb02cd0e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexylethyl acetate 40V, Positive-QTOFsplash10-001i-9000000000-d69015a7a26b352300ba2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB003429
KNApSAcK IDC00054583
Chemspider ID28550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30771
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016511
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.. .