<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:07:58 UTC</creation_date>
  <update_date>2019-11-26 03:02:14 UTC</update_date>
  <accession>FDB008187</accession>
  <name>2-Methyl-1-phenyl-2-propanol</name>
  <description>2-Methyl-1-phenyl-2-propanol is a flavouring ingredient. It is found in cocoa and cocoa products.</description>
  <synonyms>
    <synonym>&amp;alpha;,&amp;alpha;-Dimethyl-&amp;beta;-phenylethyl alcohol</synonym>
    <synonym>&amp;alpha;,&amp;alpha;-Dimethylphenethanol</synonym>
    <synonym>&amp;alpha;,&amp;alpha;-Dimethylphenethyl alcohol</synonym>
    <synonym>&amp;alpha;,&amp;alpha;-Dimethylphenylethyl alcohol</synonym>
    <synonym>&amp;beta;-Phenyl-tert-butyl alcohol</synonym>
    <synonym>1,1-Dimethyl-2-phenyl-ethanol</synonym>
    <synonym>1,1-Dimethyl-2-phenylethanol</synonym>
    <synonym>1,1-Dimethyl-2-phenylethyl alcohol</synonym>
    <synonym>1,1-Dimethylphenylethanol</synonym>
    <synonym>2-Benzyl-2-propanol</synonym>
    <synonym>2-Hydroxy-2-methyl-1-phenylpropane</synonym>
    <synonym>2-Methyl-1-phenylpropan-2-ol</synonym>
    <synonym>2-Methyl-3-phenyl-2-propanol</synonym>
    <synonym>a,a-Dimethylbenzeneethanol, 9CI</synonym>
    <synonym>a,a-Dimethylphenethyl alcohol, 8CI</synonym>
    <synonym>alpha-Dimethyl-alpha</synonym>
    <synonym>alpha, alpha-Dimethylphenethyl alcohol</synonym>
    <synonym>alpha,alpha-Dimethyl-benzeneethanol</synonym>
    <synonym>alpha,alpha-Dimethyl-beta-phenylethyl alcohol</synonym>
    <synonym>alpha,alpha-Dimethyl-phenethyl alcohol</synonym>
    <synonym>alpha,alpha-Dimethylbenzeneethanol</synonym>
    <synonym>alpha,alpha-Dimethylphenethanol</synonym>
    <synonym>alpha,alpha-Dimethylphenethyl alcohol</synonym>
    <synonym>alpha,alpha-Dimethylphenylethyl alcohol</synonym>
    <synonym>Alphaalpha-dimethyl-phenethyl alcohol</synonym>
    <synonym>Benzyl dimethyl carbinol</synonym>
    <synonym>Benzyldimethylcarbinol</synonym>
    <synonym>Benzylpropyl alcohol</synonym>
    <synonym>Beta-phenyl-tert-butyl alcohol</synonym>
    <synonym>Darocur 1173</synonym>
    <synonym>Dimethylbenzylcarbinol</synonym>
    <synonym>DMBC</synonym>
    <synonym>FEMA 2393</synonym>
    <synonym>Phenyl-tert-butanol</synonym>
  </synonyms>
  <chemical_formula>C10H14O</chemical_formula>
  <average_molecular_weight>150.2176</average_molecular_weight>
  <monisotopic_moleculate_weight>150.10446507</monisotopic_moleculate_weight>
  <iupac_name>2-methyl-1-phenylpropan-2-ol</iupac_name>
  <traditional_iupac>benzeneethanol, α,α-dimethyl-</traditional_iupac>
  <cas_registry_number>100-86-7</cas_registry_number>
  <smiles>CC(C)(O)CC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3</inchi>
  <inchikey>RIWRBSMFKVOJMN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.</description>
    <direct_parent>Phenylpropanes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenylpropanes</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Tertiary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Tertiary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>Liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.44</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.30e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 24°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.19</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>15.28</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-methyl-1-phenylpropan-2-ol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>150.2176</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>150.10446507</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)(O)CC1=CC=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H14O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>RIWRBSMFKVOJMN-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>46.69</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>17.39</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>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>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4654</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4655</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4656</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>60852</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>60853</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>60854</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>117273</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>117274</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>117275</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2299926</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2299927</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2299928</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2638606</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2638607</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2638608</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>20711</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28412</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>42534</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100871</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>133025</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>140759</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB31570</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:0x000055ce32a8ad58&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Cocoa and cocoa products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Cocoa bean</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Theobroma cacao</name_scientific>
      <ncbi_taxonomy_id>3641</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>bitter</name>
    </flavor>
    <flavor>
      <name>clean</name>
    </flavor>
    <flavor>
      <name>cortex</name>
    </flavor>
    <flavor>
      <name>floral</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>oily</name>
    </flavor>
    <flavor>
      <name>rhubarb</name>
    </flavor>
    <flavor>
      <name>rose</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
