Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:53 UTC
Update Date2019-01-11 19:55:09 UTC
HMDB IDHMDB0038281
Secondary Accession Numbers
  • HMDB38281
Metabolite Identification
Common Namecis-3-Hexenyl phenylacetate
Descriptioncis-3-Hexenyl phenylacetate is a flavouring ingredient. cis-3-Hexenyl phenylacetate is present in Mentha species.
Structure
Data?1547236509
Synonyms
ValueSource
(3Z)-3-Hexenyl phenylacetateHMDB
(Z)-3-Hexenyl phenylacetateHMDB
3-Hexenyl ester(Z)-benzeneacetic acidHMDB
beta ,laquo gammaraquo -Hexenyl alpha -toluateHMDB
cis-3-HEXENYLPHENYLACETATEHMDB
FEMA 3633HMDB
Chemical FormulaC14H18O2
Average Molecular Weight218.2915
Monoisotopic Molecular Weight218.13067982
IUPAC Name(3Z)-hex-3-en-1-yl 2-phenylacetate
Traditional Name(3Z)-hex-3-en-1-yl 2-phenylacetate
CAS Registry Number42436-07-7
SMILES
CC\C=C/CCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-
InChI KeyFJKFIIYSBXHBCT-ARJAWSKDSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acid derivatives
Direct ParentPhenylacetic acid derivatives
Alternative Parents
Substituents
  • Phenylacetate
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

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 Solubility0.013 g/LALOGPS
logP4.34ALOGPS
logP3.61ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity66.33 m³·mol⁻¹ChemAxon
Polarizability25.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-6d03e0fb21e55893cf72View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-6d03e0fb21e55893cf72View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-93e974f564189e8a30f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5590000000-a628cb4762d55e0400acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9410000000-83806e47a9a9f6b8c97aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-357d82d0dbbc67bfa0dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4980000000-df0fc8bf320e6c5104d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-4910000000-81b3a7b01fcf9c08d13aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9800000000-7e77c75de6ed13dac181View in MoNA
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
FoodDB IDFDB017579
KNApSAcK IDNot Available
Chemspider ID4519184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367698
PDB IDNot Available
ChEBI IDNot Available
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.. .