Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:09:58 UTC
Update date2018-01-25 19:40:41 UTC
Primary IDFDB012054
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenyl-2-propenenitrile
Description3-phenyl-2-propenenitrile is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 3-phenyl-2-propenenitrile is a cassia, cinnamon, and cumin tasting compound found in fig, which makes 3-phenyl-2-propenenitrile a potential biomarker for the consumption of this food product.
CAS Number1885-38-7
Structure
Thumb
Synonyms
SynonymSource
(2E)-3-Phenyl-2-propenenitrilebiospider
(E)-3-Phenylacrylonitrilebiospider
(E)-3-Phenylprop-2-enenitrilebiospider
(E)-3-Phenylpropenenitrilebiospider
(e)-cinnamonitrilebiospider
(E)3-Phenylacrylonitrilebiospider
1-cyano-2-phenylethenebiospider
1-Cyano-2-phenylethylenedb_source
2-Propenenitrile, 3-phenyl-biospider
2-Propenenitrile, 3-phenyl-, (2E)-biospider
2-Propenenitrile, 3-phenyl-, (E)-biospider
3-Phenyl-2-propenenitrile, 9CIdb_source
3-Phenylacrylonitrilebiospider
Acrylonitrile, 3-phenyl-biospider
Beta-cyanostyrenebiospider
Beta-phenylacrylonitrilebiospider
Cinnamalradb_source
Cinnamonitriledb_source
Cinnamonitrile c&tbiospider
Cinnamonitrile, (e)-biospider
Cinnamyl nitrilebiospider
Styryl cyanidedb_source
Trans-β-phenylacrylonitrilebiospider
trans-3-Phenyl-2-propenenitrilebiospider
trans-3-Phenylpropenonitrilebiospider
Trans-beta-phenylacrylonitrilebiospider
Trans-cinnamonitrilebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.01ALOGPS
logP2.36ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.04 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H7N
IUPAC name(2Z)-3-phenylprop-2-enenitrile
InChI IdentifierInChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4-
InChI KeyZWKNLRXFUTWSOY-DAXSKMNVSA-N
Isomeric SMILESN#C\C=C/C1=CC=CC=C1
Average Molecular Weight129.1586
Monoisotopic Molecular Weight129.057849229
Classification
DescriptionThis compound belongs to the class of chemical entities known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionC 83.69%; H 5.46%; N 10.84%DFC
Melting PointMp 20-21°DFC
Boiling PointBp12 134°DFC
Experimental Water SolubilityNot Available
Experimental logP1.96HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1550846
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHCV54-E:HCV57-H
EAFUS IDNot Available
Dr. Duke IDCINNAMONITRILE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004921
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
nitrile
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cassia
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
deep
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cumin
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).