<?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 23:08:30 UTC</update_date>
  <accession>FDB008265</accession>
  <name>2-Phenylpropanal</name>
  <description>Found in various mushrooms</description>
  <synonyms>
    <synonym>&amp;alpha;-formylethylbenzene</synonym>
    <synonym>&amp;alpha;-methyl-&amp;alpha;-toluic aldehyde</synonym>
    <synonym>&amp;alpha;-methylphenylacetaldehyde</synonym>
    <synonym>&amp;alpha;-phenylpropionaldehyde</synonym>
    <synonym>&amp;alpha;-tolualdehyde, &amp;alpha;-methyl-</synonym>
    <synonym>2-Fenyl-1-propanal</synonym>
    <synonym>2-Phenyl propionaldehyde</synonym>
    <synonym>2-Phenyl-1-propanal</synonym>
    <synonym>2-Phenylpropionaldehyde</synonym>
    <synonym>a-Methylbenzeneacetaldehyde, 9CI</synonym>
    <synonym>Aldehyd hydratropovy</synonym>
    <synonym>Alpha-formylethylbenzene</synonym>
    <synonym>Alpha-methyl phenylacetaldehyde</synonym>
    <synonym>Alpha-methyl-alpha-toluic aldehyde</synonym>
    <synonym>Alpha-methylbenzeneacetaldehyde</synonym>
    <synonym>Alpha-methylbenzenealdehydealpha-</synonym>
    <synonym>Alpha-methylphenylacetaldehyde</synonym>
    <synonym>Alpha-methyltolualdehyde</synonym>
    <synonym>Alpha-phenyl propionaldehyde</synonym>
    <synonym>Alpha-phenylpropanal</synonym>
    <synonym>Alpha-phenylpropionaldehyde</synonym>
    <synonym>Alpha-tolualdehyde, alpha-methyl-</synonym>
    <synonym>Benzene, (1-formylethyl)-</synonym>
    <synonym>Benzeneacetalaldehyde, alpha-methyl-</synonym>
    <synonym>Benzeneacetaldehyde, &amp;alpha;-methyl-</synonym>
    <synonym>Benzeneacetaldehyde, alpha-methyl-</synonym>
    <synonym>Cumene aldehyde</synonym>
    <synonym>Cumene aldehyde (van)</synonym>
    <synonym>FEMA 2886</synonym>
    <synonym>Hyacinthal</synonym>
    <synonym>Hydratropa aldehyde</synonym>
    <synonym>Hydratropaldehyde, 8CI</synonym>
    <synonym>Hydratropic aldehyde</synonym>
    <synonym>Hydrotropic aldehyde</synonym>
    <synonym>Propionaldehyde, 2-phenyl-</synonym>
  </synonyms>
  <chemical_formula>C9H10O</chemical_formula>
  <average_molecular_weight>134.1751</average_molecular_weight>
  <monisotopic_moleculate_weight>134.073164942</monisotopic_moleculate_weight>
  <iupac_name>2-phenylpropanal</iupac_name>
  <traditional_iupac>benzeneacetaldehyde, α-methyl-</traditional_iupac>
  <cas_registry_number>93-53-8</cas_registry_number>
  <smiles>CC(C=O)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3</inchi>
  <inchikey>IQVAERDLDAZARL-UHFFFAOYSA-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>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aldehyde</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenylacetaldehyde</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.19</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.70e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>15.45</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-7.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-phenylpropanal</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>134.1751</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>134.073164942</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C=O)C1=CC=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H10O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>IQVAERDLDAZARL-UHFFFAOYSA-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>41.01</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>14.89</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>4754</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4755</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>23095</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28258</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29244</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29650</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100896</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100897</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100898</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>136828</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>144562</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>109944</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>109945</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>109946</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>177492</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>177493</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>177494</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2399838</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2399839</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2399840</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2538512</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2538513</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2538514</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB0031626</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>Cherry tomato</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Solanum lycopersicum var. cerasiforme</name_scientific>
      <ncbi_taxonomy_id>195583</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Garden tomato</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Solanum lycopersicum</name_scientific>
      <ncbi_taxonomy_id>4081</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Garden tomato (var.)</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Solanum lycopersicum var. lycopersicum</name_scientific>
      <ncbi_taxonomy_id>397755</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>fresh</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>hyacinth</name>
    </flavor>
    <flavor>
      <name>leaf</name>
    </flavor>
    <flavor>
      <name>lilac</name>
    </flavor>
    <flavor>
      <name>sharp</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
