Showing Compound Card for Beta-Phenylethylcyanide (CDB005806)

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Record Information
Version1.0
Created at2020-04-27 16:58:26 UTC
Updated at2021-01-04 18:49:22 UTC
CannabisDB IDCDB005806
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBeta-Phenylethylcyanide
DescriptionBenzenepropanenitrile also known as 3-phenylpropionitrile, belongs to the class of organic compounds known as benzenes and substituted benzene derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzenepropanenitrile can also be classified as a benzonitrile. Benzenepropanenitrile exists as clear colorless to light yellow liquid and is only slightly soluble in water. It is a derivative of Benzyl cyanide. Benzyl cyanide is a toxic compound and produces the deadly poison hydrogen cyanide when burned. Benzyl cyanide is regulated in the United States as a DEA List I chemical. Benzenepropanenitrile has been detected, but not quantified in, several different foods, such as cabbages, broccoli, brassicas, and white mustards which makes benzenepropanenitrile a potential biomarker for the consumption of these foods. Benzenepropanenitrile or beta-Phenylethylcyanide is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Cyanoethyl)benzeneChEBI
1-Phenyl-2-cyanoethaneChEBI
2-Phenylethyl cyanideChEBI
3-PhenylpropiononitrileChEBI
BenzenepropionitrileChEBI
beta-Phenyl propionitrileChEBI
beta-Phenylethyl cyanideChEBI
Hydrocinnamique nitrileChEBI
HydrocinnamonitrileChEBI
PhenylpropanonitrileChEBI
PhenylpropionitrileChEBI
b-Phenyl propionitrileGenerator
Β-phenyl propionitrileGenerator
b-Phenylethyl cyanideGenerator
Β-phenylethyl cyanideGenerator
3-PhenylpropanonitrilMetaCyc, HMDB
1-cyano-2-PhenylethaneHMDB
3-PhenylpropanenitrileHMDB
3-PhenylpropionitrileHMDB
BenzenepropanitrileHMDB
beta-PhenylpropionitrileHMDB
Phenethyl cyanideHMDB
BenzenepropanenitrileChEBI
Chemical FormulaC9H9N
Average Molecular Weight131.17
Monoisotopic Molecular Weight131.0735
IUPAC Name3-phenylpropanenitrile
Traditional Namebenzylacetonitrile
CAS Registry Number645-59-0
SMILES
N#CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChI KeyACRWYXSKEHUQDB-UHFFFAOYSA-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
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-1 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP1.72Not Available
Predicted Properties
PropertyValueSource
logP1.94ALOGPS
logP2.11ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.95 m³·mol⁻¹ChemAxon
Polarizability14.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSBeta-Phenylethylcyanide, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-c15196ced049b8e3681aSpectrum
GC-MSBeta-Phenylethylcyanide, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-c15196ced049b8e3681aSpectrum
Predicted GC-MSBeta-Phenylethylcyanide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-3f8b538083f03e684b1cSpectrum
Predicted GC-MSBeta-Phenylethylcyanide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-422476e232336cb1bc3b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-f25456149c249dad541c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9300000000-e6661cd33a9f8f3bed592016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-4076b2a2555b65c14bc42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-317c2d4de54973a867e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w4l-9700000000-45f7d73f62355efe43842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-3900000000-f580aa6d0d3cb66199a22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9800000000-96778021816794d9dec32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016u-9000000000-8e8a4a1f79e82cd94f852021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-244a9c7ac26f199509262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-ead876da804cd98552cd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-30b5e7202812ed8f217a2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034236
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012548
KNApSAcK IDC00029809
Chemspider ID12061
KEGG Compound IDNot Available
BioCyc IDCPD-14673
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12581
PDB IDNot Available
ChEBI ID85426
References
General ReferencesNot Available