Back to Compounds

Showing Compound cis-3-Hexenyl phenylacetate (FDB017579)

Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2018-05-29 01:32:21 UTC
Primary IDFDB017579
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number42436-07-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
β,«gamma»-hexenyl α-toluatebiospider
Benzeneacetic acid, 3-hexenyl ester, (Z)-biospider
beta ,Laquo gammaraquo -hexenyl alpha -toluateHMDB
cis-3-Hexenyl phenylacetatedb_source
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18O2
IUPAC name(3Z)-hex-3-en-1-yl 2-phenylacetate
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
Isomeric SMILESCC\C=C/CCOC(=O)CC1=CC=CC=C1
Average Molecular Weight218.2915
Monoisotopic Molecular Weight218.13067982
Classification
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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.03%; H 8.31%; O 14.66%DFC
Melting PointNot Available
Boiling PointBp 299°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5007DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MScis-3-Hexenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-6d03e0fb21e55893cf72Spectrum
GC-MScis-3-Hexenyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-000x-9000000000-6d03e0fb21e55893cf72Spectrum
Predicted GC-MScis-3-Hexenyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-93e974f564189e8a30f7Spectrum
Predicted GC-MScis-3-Hexenyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5590000000-a628cb4762d55e0400ac2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9410000000-83806e47a9a9f6b8c97a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-357d82d0dbbc67bfa0db2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4980000000-df0fc8bf320e6c5104d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-4910000000-81b3a7b01fcf9c08d13a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9800000000-7e77c75de6ed13dac1812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8890000000-8196a753fd5e5b6855c82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-028cec8c193bc362777f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-5a30f8cbae1bdb8ced472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-8090000000-97ba28813f420941a45e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9210000000-d9f448b2cb7e1f8afabd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-03756384be98d68ce2222021-09-24View Spectrum
NMRNot Available
ChemSpider ID4519184
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367698
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38281
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:KYH60-Q
EAFUS ID1662
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028481
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pea
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
kiwi
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beany
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference