<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-03-31 22:40:50 UTC</creation_date>
  <update_date>2026-05-20 17:00:56 UTC</update_date>
  <accession/>
  <common_name>(2E)-3-Methyl-5-phenylpent-2-enenitrile</common_name>
  <class>SmallMolecule</class>
  <description>(2E)-3-Methyl-5-phenylpent-2-enenitrile belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C12H13N1 and an average molecular weight of 171.24 g/mol.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(2E)-3-Methyl-5-phenyl-2-pentenenitrile</synonym>
    <synonym>(2E)-3-Methyl-5-phenylpent-2-enenitrile</synonym>
    <synonym>(E)-3-Methyl-5-phenyl-pent-2-enenitrile</synonym>
    <synonym>(E)-3-methyl-5-phenylpent-2-enenitrile</synonym>
    <synonym>2-Pentenenitrile, 3-methyl-5-phenyl-</synonym>
    <synonym>2-Pentenenitrile, 3-methyl-5-phenyl-, (2E)-</synonym>
    <synonym>2-Pentenenitrile, 3-methyl-5-phenyl-, (E)-</synonym>
    <synonym>2-PENTENENITRILE,3-METHYL-5-PHENYL-, (2E)-</synonym>
    <synonym>258-447-4</synonym>
    <synonym>299-682-2</synonym>
    <synonym>3-Methyl-5-phenyl-2-pentenenitrile</synonym>
    <synonym>3-Methyl-5-Phenyl-Pent-2-Enenitrile</synonym>
    <synonym>3-methyl-5-phenylpent-2-enenitrile</synonym>
    <synonym>5-Phenyl-3-methyl-2-pentenonitrile</synonym>
  </synonyms>
  <chemical_formula>C12H13N1</chemical_formula>
  <average_molecular_weight>171.243</average_molecular_weight>
  <monisotopic_moleculate_weight>171.104799</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>53243-60-0;93893-89-1</cas_registry_number>
  <smiles>CC(CCC1=CC=CC=C1)=C/C#N</smiles>
  <inchi>InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+</inchi>
  <inchikey>QELCXXZZKSRBET-PKNBQFBNSA-N</inchikey>
  <taxonomy>
    <kingdom/>
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    <class/>
    <sub_class/>
    <direct_parent/>
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    <substituents/>
    <molecular_framework/>
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  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
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  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>171.243</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>171.104799</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(CCC1=CC=CC=C1)=C/C#N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H13N1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QELCXXZZKSRBET-PKNBQFBNSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>1585264</pubchem_compound_id>
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  <chemspider_id>1286157</chemspider_id>
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