Back to Compounds

Showing Compound 3-Phenyl-2-propenenitrile (FDB012054)

Record Information
Version1.0
Creation date2010-04-08 22:09:58 UTC
Update date2019-11-26 03:06:05 UTC
Primary IDFDB012054
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenyl-2-propenenitrile
Description(2Z)-3-phenylprop-2-enenitrile belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on (2Z)-3-phenylprop-2-enenitrile.
CAS Number1885-38-7
Structure
Thumb
MOLSDFPDBSMILESInChI
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 Solubility0.22 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
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
Ontology
OntologyNo ontology term
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-2af4f72768ef6fe66ee92019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-d97130ca59b17c7493c12019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9300000000-91ce07e5f9975b42d2152019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-cba1d0bb75c37632c52b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-86f689f96f5f4063a1c42019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-4900000000-25840a2d2f045bf0eecf2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-0040a9215518cbf578982021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc0-3900000000-c25fa5d246c7836a2d0c2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-0e6d621317492f4ffec82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-ab7ccc734ae03b00fe882021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-7fc3b8cfdc3266b8ab112021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9800000000-1b9c4bd4b351762454d02021-10-21View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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).