<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:54 UTC</creation_date>
  <update_date>2019-11-26 03:05:44 UTC</update_date>
  <accession>FDB011918</accession>
  <name>4-(1-Propenyl)phenol</name>
  <description>(z)-4-(1-propenyl)phenol is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety (z)-4-(1-propenyl)phenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Within the cell, (z)-4-(1-propenyl)phenol is primarily located in the membrane (predicted from logP).</description>
  <synonyms>
    <synonym>1-(4-Hydroxyphenyl)-2-propene</synonym>
    <synonym>Anol</synonym>
    <synonym>Nikkomycin z</synonym>
    <synonym>p-Hydroxy-b-methylstyrene</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>4-[(1E)-prop-1-en-1-yl]phenol</iupac_name>
  <traditional_iupac>4-[(1E)-prop-1-en-1-yl]phenol</traditional_iupac>
  <cas_registry_number>539-12-8</cas_registry_number>
  <smiles>C\C=C/C1=CC=C(O)C=C1</smiles>
  <inchi>InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2-</inchi>
  <inchikey>UMFCIIBZHQXRCJ-IHWYPQMZSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.</description>
    <direct_parent>Styrenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Styrenes</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Styrene</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>phenols</external_descriptor>
      <external_descriptor>phenylpropanoid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>9.54</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-5.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>4-[(1E)-prop-1-en-1-yl]phenol</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>C\C=C/C1=CC=C(O)C=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/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2-</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>UMFCIIBZHQXRCJ-IHWYPQMZSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>20.23</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>43.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>15.39</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</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>
  </spectra>
  <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>Fennel</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Foeniculum vulgare</name_scientific>
      <ncbi_taxonomy_id>48038</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
