<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:00 UTC</creation_date>
  <update_date>2025-11-18 23:08:25 UTC</update_date>
  <accession>FDB008257</accession>
  <name>2-Phenyl-2-butenal</name>
  <description>It is used as a food additive .</description>
  <synonyms>
    <synonym>(2Z)-2-Phenyl-2-butenal</synonym>
    <synonym>&amp;alpha;-ethylidenbenzeneacetaldehyde</synonym>
    <synonym>&amp;alpha;-ethylidene benzene acetaldehyde</synonym>
    <synonym>&amp;alpha;-ethylidene-phenylacetaldehyde</synonym>
    <synonym>2-Butenal, 2-phenyl</synonym>
    <synonym>2-Phenyl-2-buten-1-al</synonym>
    <synonym>2-Phenylacetaldehyde, &amp;alpha;-ethylidene</synonym>
    <synonym>2-phenylbut-2-enal</synonym>
    <synonym>2-Phenylbutenal</synonym>
    <synonym>2-Phenylcrotonaldehyde</synonym>
    <synonym>a-Ethylidenebenzeneacetaldehyde, 9CI</synonym>
    <synonym>Alpha-ethylidenebenzeneacetaldehyde</synonym>
    <synonym>Alpha-phenylcrotonaldehyde</synonym>
    <synonym>Benzeneacetaldehyde, a-ethylidene-</synonym>
    <synonym>Benzeneacetaldehyde, alpha-ethylidene-</synonym>
    <synonym>Crotonaldehyde, 2-phenyl-</synonym>
    <synonym>FEMA 3224</synonym>
  </synonyms>
  <chemical_formula>C10H10O</chemical_formula>
  <average_molecular_weight>146.1858</average_molecular_weight>
  <monisotopic_moleculate_weight>146.073164942</monisotopic_moleculate_weight>
  <iupac_name>(2E)-2-phenylbut-2-enal</iupac_name>
  <traditional_iupac>(2E)-2-phenylbut-2-enal</traditional_iupac>
  <cas_registry_number>4411-89-6</cas_registry_number>
  <smiles>C\C=C(\C=O)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-</inchi>
  <inchikey>DYAOGZLLMZQVHY-MBXJOHMKSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.</description>
    <direct_parent>Phenylacetaldehydes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenylacetaldehydes</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aldehydes</alternative_parent>
      <alternative_parent>Enals</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Styrenes</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aldehyde</substituent>
      <substituent>Alpha,beta-unsaturated aldehyde</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Enal</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenylacetaldehyde</substituent>
      <substituent>Styrene</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.74</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.47e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.43</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(2E)-2-phenylbut-2-enal</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>146.1858</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>146.073164942</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C\C=C(\C=O)C1=CC=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H10O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>DYAOGZLLMZQVHY-MBXJOHMKSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>17.07</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>46.49</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>16.13</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4742</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4743</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>9429</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>136924</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>144658</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>90357</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>90358</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>90359</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>153495</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>153496</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>153497</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2296484</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2296485</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2296486</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2641825</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2641826</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2641827</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB0031619</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Asparagus</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Asparagus officinalis</name_scientific>
      <ncbi_taxonomy_id>4686</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>beany</name>
    </flavor>
    <flavor>
      <name>cocoa</name>
    </flavor>
    <flavor>
      <name>cortex</name>
    </flavor>
    <flavor>
      <name>honey</name>
    </flavor>
    <flavor>
      <name>narcissus</name>
    </flavor>
    <flavor>
      <name>nutty</name>
    </flavor>
    <flavor>
      <name>radish</name>
    </flavor>
    <flavor>
      <name>sweet</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
