<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:02:59 UTC</creation_date>
  <update_date>2026-08-20 06:53:44 UTC</update_date>
  <accession/>
  <common_name>[1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide</common_name>
  <class>SmallMolecule</class>
  <description>[1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide is an organic compound with the formula C20H34O4 and an average molecular weight of 338.49 g/mol. [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds.

The compound is found in or released from 11 recorded sources. These include drinking water and water supply, specifically drinking water, and building and construction materials such as tents or canopies. It is also associated with food, food processing and cookware, specifically fermentation processes for beer. Additionally, it is linked to electrical and electronic equipment, including antennas, communication cables or conductors, electric switches, emergency protective devices, fixed capacitors and their manufacture, and three other sources. The recorded exposure route for this substance is oral.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C20H34O4</chemical_formula>
  <average_molecular_weight>338.488</average_molecular_weight>
  <monisotopic_moleculate_weight>338.245709575</monisotopic_moleculate_weight>
  <iupac_name>1,3-bis[2-(tert-butylperoxy)propan-2-yl]benzene</iupac_name>
  <traditional_iupac>1,3-bis[2-(tert-butylperoxy)propan-2-yl]benzene</traditional_iupac>
  <cas_registry_number>2212-81-9</cas_registry_number>
  <smiles>CC(C)(C)OOC(C)(C)C1=CC(=CC=C1)C(C)(C)OOC(C)(C)C</smiles>
  <inchi>InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3</inchi>
  <inchikey>UBRWPVTUQDJKCC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenylpropanes</sub_class>
    <direct_parent>Phenylpropanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Dialkyl peroxides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Dialkyl peroxide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenylpropane</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <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>4.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.48</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.97e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,3-bis[2-(tert-butylperoxy)propan-2-yl]benzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>338.488</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>338.245709575</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C)OOC(C)(C)C1=CC(=CC=C1)C(C)(C)OOC(C)(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C20H34O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>UBRWPVTUQDJKCC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>36.92</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>97.08</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>38.98</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3d323b8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>16654</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>15791</chemspider_id>
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</compound>
