<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:02 UTC</creation_date>
  <update_date>2019-11-26 03:06:21 UTC</update_date>
  <accession>FDB012188</accession>
  <name>3-Phenyl-1-propanol</name>
  <description>Occurs in storax and fern balsamand is also present in Vaccinium subspecies fruits, guava fruit and peel, blackberry, other fruits, rum, white wine, shitake mushroom, matsutake mushroom and peated malt. Flavouring ingredient. 3-Phenyl-1-propanol is found in many foods, some of which are highbush blueberry, bilberry, mushrooms, and alcoholic beverages.</description>
  <synonyms>
    <synonym>(3-Hydroxypropyl)benzene</synonym>
    <synonym>&amp;laquo;gamma&amp;raquo;-phenylpropanol</synonym>
    <synonym>&amp;laquo;gamma&amp;raquo;-phenylpropyl alcohol</synonym>
    <synonym>1-Hydroxy-3-phenylpropane</synonym>
    <synonym>1-Propanol, 3-phenyl-</synonym>
    <synonym>3- Phenylprophyl alcohol</synonym>
    <synonym>3-Benzenepropanol</synonym>
    <synonym>3-Phenyl-n-propanol</synonym>
    <synonym>3-PHENYL-PROPAN-(1)-OL</synonym>
    <synonym>3-Phenylpropan-1-ol</synonym>
    <synonym>3-Phenylpropanol</synonym>
    <synonym>3-Phenylpropanol-1</synonym>
    <synonym>3-Phenylpropyl alcohol</synonym>
    <synonym>Benzenepropanol</synonym>
    <synonym>Benzenepropanol, 9CI</synonym>
    <synonym>Benzylethyl alcohol</synonym>
    <synonym>Dihydrocinnamal alcohol</synonym>
    <synonym>FEMA 2885</synonym>
    <synonym>Gamma-phenylpropanol</synonym>
    <synonym>Hydrocinnamic alcohol</synonym>
    <synonym>Hydrocinnamyl alcohol</synonym>
    <synonym>Laquo gammaraquo -phenylpropanol</synonym>
    <synonym>Laquo gammaraquo -phenylpropyl alcohol</synonym>
    <synonym>Phenyl-propanol</synonym>
    <synonym>Phenylpropanol</synonym>
    <synonym>Phenylpropyl alcohol</synonym>
    <synonym>Phenylpropylic alcohol</synonym>
    <synonym>Propanol, phenyl-</synonym>
  </synonyms>
  <chemical_formula>C9H12O</chemical_formula>
  <average_molecular_weight>136.191</average_molecular_weight>
  <monisotopic_moleculate_weight>136.088815006</monisotopic_moleculate_weight>
  <iupac_name>3-phenylpropan-1-ol</iupac_name>
  <traditional_iupac>phenylpropanol</traditional_iupac>
  <cas_registry_number>122-97-4</cas_registry_number>
  <smiles>OCCCC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2</inchi>
  <inchikey>VAJVDSVGBWFCLW-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.</description>
    <direct_parent>Benzene and substituted derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class/>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>Liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.54</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.97e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>&lt;-18 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.94</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>15.96</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>3-phenylpropan-1-ol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>136.191</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>136.088815006</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OCCCC1=CC=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H12O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>VAJVDSVGBWFCLW-UHFFFAOYSA-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>42.23</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>15.96</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</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>HMDB33962</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x0000558b610a6af8&gt;</reference>
    <reference>#&lt;Reference:0x0000558b610a68c8&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Alcoholic beverages</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Bilberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Vaccinium myrtillus</name_scientific>
      <ncbi_taxonomy_id>180763</ncbi_taxonomy_id>
      <average_value>0.00015</average_value>
      <max_value>0.0003</max_value>
      <min_value>0.0</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Blackberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rubus fruticosus</name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Common mushroom</name>
      <food_type>Type 1</food_type>
      <category>Mushroom</category>
      <name_scientific>Agaricus bisporus</name_scientific>
      <ncbi_taxonomy_id>5341</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Evergreen blackberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rubus laciniatus</name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Highbush blueberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Vaccinium corymbosum</name_scientific>
      <ncbi_taxonomy_id>69266</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Mushrooms</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Oyster mushroom</name>
      <food_type>Type 1</food_type>
      <category>Mushroom</category>
      <name_scientific>Pleurotus ostreatus</name_scientific>
      <ncbi_taxonomy_id>5322</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Pomes</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>anise</name>
    </flavor>
    <flavor>
      <name>balsam</name>
    </flavor>
    <flavor>
      <name>cinnamon</name>
    </flavor>
    <flavor>
      <name>cinnamyl</name>
    </flavor>
    <flavor>
      <name>fruit</name>
    </flavor>
    <flavor>
      <name>hyacinth</name>
    </flavor>
    <flavor>
      <name>mignonette</name>
    </flavor>
    <flavor>
      <name>spicy</name>
    </flavor>
    <flavor>
      <name>sweet</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
