Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:53 UTC
Update Date2022-03-07 02:55:42 UTC
HMDB IDHMDB0038281
Secondary Accession Numbers
  • HMDB38281
Metabolite Identification
Common Namecis-3-Hexenyl phenylacetate
Descriptioncis-3-Hexenyl phenylacetate 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. cis-3-Hexenyl phenylacetate is a sweet, beany, and green tasting compound. Based on a literature review very few articles have been published on cis-3-Hexenyl phenylacetate.
Structure
Data?1563863171
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 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
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
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point297.00 to 299.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.17 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.035 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
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]+154.26631661259
DarkChem[M-H]-152.23131661259
DeepCCS[M+H]+153.01730932474
DeepCCS[M-H]-150.65930932474
DeepCCS[M-2H]-185.13330932474
DeepCCS[M+Na]+160.32430932474
AllCCS[M+H]+151.632859911
AllCCS[M+H-H2O]+147.932859911
AllCCS[M+NH4]+155.032859911
AllCCS[M+Na]+156.032859911
AllCCS[M-H]-156.132859911
AllCCS[M+Na-2H]-156.732859911
AllCCS[M+HCOO]-157.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-3-Hexenyl phenylacetateCC\C=C/CCOC(=O)CC1=CC=CC=C12226.8Standard polar33892256
cis-3-Hexenyl phenylacetateCC\C=C/CCOC(=O)CC1=CC=CC=C11552.2Standard non polar33892256
cis-3-Hexenyl phenylacetateCC\C=C/CCOC(=O)CC1=CC=CC=C11665.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl phenylacetate EI-B (Non-derivatized)splash10-000x-9000000000-6d03e0fb21e55893cf722017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl phenylacetate EI-B (Non-derivatized)splash10-000x-9000000000-6d03e0fb21e55893cf722018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-93e974f564189e8a30f72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl phenylacetate 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 - cis-3-Hexenyl phenylacetate 10V, Positive-QTOFsplash10-014i-5590000000-a628cb4762d55e0400ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 20V, Positive-QTOFsplash10-00lr-9410000000-83806e47a9a9f6b8c97a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-357d82d0dbbc67bfa0db2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 10V, Negative-QTOFsplash10-014i-4980000000-df0fc8bf320e6c5104d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 20V, Negative-QTOFsplash10-014r-4910000000-81b3a7b01fcf9c08d13a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 40V, Negative-QTOFsplash10-014u-9800000000-7e77c75de6ed13dac1812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 10V, Positive-QTOFsplash10-014i-8890000000-8196a753fd5e5b6855c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 20V, Positive-QTOFsplash10-0006-9100000000-028cec8c193bc362777f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 40V, Positive-QTOFsplash10-0006-9000000000-5a30f8cbae1bdb8ced472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 10V, Negative-QTOFsplash10-014l-8090000000-97ba28813f420941a45e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 20V, Negative-QTOFsplash10-0006-9210000000-d9f448b2cb7e1f8afabd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-03756384be98d68ce2222021-09-24Wishart 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 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028481
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.. .