3-HEXENYL PHENYLACETATE (CHEM005986)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:08:48 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM005986
Identification
Common Name3-HEXENYL PHENYLACETATE
ClassSmall Molecule
Descriptioncis-3-Hexenyl phenylacetate is a flavouring ingredient. cis-3-Hexenyl phenylacetate is present in Mentha species.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
cis-3-Hexenyl phenylacetic acidGenerator
(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
(3Z)-Hex-3-en-1-yl 2-phenylacetic acidGenerator
Chemical FormulaC14H18O2
Average Molecular Mass218.292 g/mol
Monoisotopic Mass218.131 g/mol
CAS Registry Number42436-07-7
IUPAC Name(3Z)-hex-3-en-1-yl 2-phenylacetate
Traditional Name(3Z)-hex-3-en-1-yl 2-phenylacetate
SMILESCC\C=C/CCOC(=O)CC1=CC=CC=C1
InChI IdentifierInChI=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
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-6d03e0fb21e55893cf72Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9000000000-6d03e0fb21e55893cf72Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-93e974f564189e8a30f7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5590000000-a628cb4762d55e0400acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9410000000-83806e47a9a9f6b8c97aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-357d82d0dbbc67bfa0dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4980000000-df0fc8bf320e6c5104d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-4910000000-81b3a7b01fcf9c08d13aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9800000000-7e77c75de6ed13dac181Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8890000000-8196a753fd5e5b6855c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-028cec8c193bc362777fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-5a30f8cbae1bdb8ced47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-8090000000-97ba28813f420941a45eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9210000000-d9f448b2cb7e1f8afabdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-03756384be98d68ce222Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038281
FooDB IDFDB017579
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4519184
ChEBI IDNot Available
PubChem Compound ID5367698
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.