<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:05:31 UTC</creation_date>
  <update_date>2026-05-14 18:28:06 UTC</update_date>
  <accession/>
  <common_name>Phenol, 4-(1-methyl-1-phenylethyl)-</common_name>
  <class>SmallMolecule</class>
  <description>Phenol, 4-(1-methyl-1-phenylethyl)- is an organic compound with the chemical formula C15H16O and an average molecular weight of 212.29 g/mol. Phenol, 4-(1-methyl-1-phenylethyl)- belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds.

This compound is associated with 29 recorded sources. It is found in or released from electrical and electronic equipment, including antennas, conductors or conductive bodies characterised by the conductive materials, discharge lamps, electric switches, and emergency protective devices, among two others. It is present in drinking water and water supply sources, such as drinking water, tap water, bottled water, and desalinated water. Its presence is also noted in aquatic systems and sediments, including groundwater, surface water, seawater, and freshwater. Additionally, it is found in wastewater, sanitation and biosolids, specifically in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Other sources include water coolers and water heaters within the appliances, HVAC and refrigerants sector, as well as ballast water and bilge water in the marine, shipping and aquaculture sector, along with five additional sectors.

Exposure to Phenol, 4-(1-methyl-1-phenylethyl)- can occur through inhalation, oral ingestion, and touch. In terms of biological activity, there is one recorded protein target for this compound, which is the estrogen-related receptor gamma (ESRRG).</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>4-(2-phenylpropan-2-yl)phenol</synonym>
    <synonym>4-(a,a-dimethylbenzyl)phenol</synonym>
    <synonym>4-Cumylphenol</synonym>
  </synonyms>
  <chemical_formula>C15H16O</chemical_formula>
  <average_molecular_weight>212.2869</average_molecular_weight>
  <monisotopic_moleculate_weight>212.120115134</monisotopic_moleculate_weight>
  <iupac_name>4-(2-phenylpropan-2-yl)phenol</iupac_name>
  <traditional_iupac>p-cumylphenol</traditional_iupac>
  <cas_registry_number>599-64-4</cas_registry_number>
  <smiles>CC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1</smiles>
  <inchi>InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3</inchi>
  <inchikey>QBDSZLJBMIMQRS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Diphenylmethanes</sub_class>
    <direct_parent>Diphenylmethanes</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Diphenylmethane</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylpropane</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>diarylmethane</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>4.35</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.70</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.09e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>10.08</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-(2-phenylpropan-2-yl)phenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>212.2869</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>212.120115134</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C15H16O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QBDSZLJBMIMQRS-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>77.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>24.43</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>
  </predicted_properties>
  <route_of_exposure/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72a8ccd180&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB06902</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>11742</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>11249</chemspider_id>
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  <wikipidia/>
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</compound>
