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CHEBI:85426 - 3-phenylpropionitrile

ChEBI IDCHEBI:85426
ChEBI Name3-phenylpropionitrile
Stars
DefinitionA nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group.
Last Modified28 March 2022
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC9H9N
Net Charge0
Average Mass131.178
Monoisotopic Mass131.07350
SMILESN#CCCc1ccccc1
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKeyACRWYXSKEHUQDB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Brassica rapa (ncbitaxon:3711) aerial part (BTO:0001658) PubMed (24919480)
ChEBI Ontology
Outgoing Relation(s)
3-phenylpropionitrile (CHEBI:85426) has functional parent acetonitrile (CHEBI:38472)
3-phenylpropionitrile (CHEBI:85426) is a benzenes (CHEBI:22712)
3-phenylpropionitrile (CHEBI:85426) is a nitrile (CHEBI:18379)
Incoming Relation(s)
3-hydroxy-3-phenylpropionitrile (CHEBI:189864) has functional parent 3-phenylpropionitrile (CHEBI:85426)
IUPAC Name 
3-phenylpropanenitrile
Synonyms  Source
1-phenyl-2-cyanoethaneNIST Chemistry WebBook
(2-cyanoethyl)benzeneChemIDplus
2-phenylethyl cyanideNIST Chemistry WebBook
3-phenylpropiononitrileNIST Chemistry WebBook
benzenepropanenitrileChemIDplus
benzenepropionitrileNIST Chemistry WebBook
UniProt Name  Source
phenylpropanonitrileUniProt
Registry NumbersSources
Reaxys:636348Reaxys
CAS:645-59-0ChemIDplus
CAS:645-59-0NIST Chemistry WebBook
Citations