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Showing metabocard for Cyclohexylethyl acetate (HMDB0031362)

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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:36 UTC
Update Date2019-07-23 06:08:35 UTC
HMDB IDHMDB0031362
Secondary Accession Numbers
  • HMDB31362
Metabolite Identification
Common NameCyclohexylethyl acetate
DescriptionCyclohexylethyl acetate, also known as ethylcyclohexyl acetate or fema 2348, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Cyclohexylethyl acetate is a green, mint, and plant tasting compound. Outside of the human body,.
Structure
Data?1563862115
MOLSDFPDBSMILESInChI
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
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lu-9000000000-4ee0e254163cd90a6c03Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lu-9000000000-4ee0e254163cd90a6c03Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-5ee2605c2a3905ec3e46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-41e85b4b3bdee5936a09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-acac507f91bca2717ce5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-9f5a3450e6e034866306Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-e3cf04a9cf8bab72c950Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-edb1440d1f9654233ea5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-8aa4151cc3166a8b0541Spectrum
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 IDNot Available
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 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.. .