<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:43:39 UTC</creation_date>
  <update_date>2026-08-19 20:42:30 UTC</update_date>
  <accession/>
  <common_name>Phenol, 4,4'-(1-methylethylidene)bis[2-methyl-</common_name>
  <class>SmallMolecule</class>
  <description>Phenol, 4,4'-(1-methylethylidene)bis[2-methyl- is an organic compound with the chemical formula $\text{C}_{17}\text{H}_{20}\text{O}_2$ and an average molecular weight of 256.35 g/mol. Phenol, 4,4'-(1-methylethylidene)bis[2-methyl- belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds.

The substance is associated with 17 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, communication cables or conductors, electric switches, electrodes, and conductors or conductive bodies characterized by the conductive materials, among six others. It is also present in building and construction materials, specifically floors and tents or canopies. In the realm of household cleaning and consumer products, it is identified in tobacco smoke filters. Additionally, it is linked to food, food processing and cookware, including food contact materials, food preservation, and the processing of fish. Recorded routes of exposure for this compound include oral intake, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>Phenolic Antioxidant</type>
  </types>
  <synonyms>
    <synonym>3,3'-Dimethylbisphenol A</synonym>
    <synonym>4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol</synonym>
  </synonyms>
  <chemical_formula>C17H20O2</chemical_formula>
  <average_molecular_weight>256.345</average_molecular_weight>
  <monisotopic_moleculate_weight>256.146329884</monisotopic_moleculate_weight>
  <iupac_name>4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol</iupac_name>
  <traditional_iupac>bisphenol C</traditional_iupac>
  <cas_registry_number>79-97-0</cas_registry_number>
  <smiles>CC1=CC(=CC=C1O)C(C)(C)C1=CC=C(O)C(C)=C1</smiles>
  <inchi>InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3</inchi>
  <inchikey>YMTYZTXUZLQUSF-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>Bisphenols</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>Ortho cresols</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
      <alternative_parent>Toluenes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Bisphenol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>O-cresol</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Toluene</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>bisphenol</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>4.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.39</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.24</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.47e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>10.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>256.345</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>256.146329884</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC(=CC=C1O)C(C)(C)C1=CC=C(O)C(C)=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C17H20O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YMTYZTXUZLQUSF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>89.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>29.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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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  <metabolism/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726c56fe60&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6620</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6368</chemspider_id>
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</compound>
