<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:15:20 UTC</creation_date>
  <update_date>2026-08-19 22:27:22 UTC</update_date>
  <accession/>
  <common_name>Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl)</common_name>
  <class>SmallMolecule</class>
  <description>Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl) is a chemical compound with the formula C17H34O4 and an average molecular weight of 302.45 g/mol. Peroxide, (3,3,5-trimethylcyclohexylidene)bis[(1,1-dimethylethyl) belongs to the organic peroxides, a subclass of organic oxides within the organic compounds.

In industrial applications, this substance serves as a catalyst, a chemical reaction regulator, and a hardener. It has been identified in 18 recorded sources, including building and construction materials such as tents or canopies, and drinking water and water supply systems. It is also found in food contact materials and food processing environments, specifically in the processing of meats and the preparation of wine or sparkling wine. Additionally, the compound is released from electrical and electronic equipment, including coils, antennas, discharge lamps, adjustable resistors, and communication cables or conductors, among eight other sources. Recorded routes of exposure to the compound include oral ingestion, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,1-Bis(tert-butyldioxy)-3,3,5-trimethylcyclohexane</synonym>
    <synonym>di-tert-butyl 3,3,5-trimethylcyclohexylidene diperoxide</synonym>
  </synonyms>
  <chemical_formula>C17H34O4</chemical_formula>
  <average_molecular_weight>302.455</average_molecular_weight>
  <monisotopic_moleculate_weight>302.245709575</monisotopic_moleculate_weight>
  <iupac_name>1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane</iupac_name>
  <traditional_iupac>1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane</traditional_iupac>
  <cas_registry_number>6731-36-8</cas_registry_number>
  <smiles>CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C</smiles>
  <inchi>InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3</inchi>
  <inchikey>NALFRYPTRXKZPN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organic oxides</class>
    <sub_class>Organic peroxides</sub_class>
    <direct_parent>Dialkyl peroxides</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Dialkyl peroxide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic 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>5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.49</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.96</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.35e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>302.455</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>302.245709575</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C17H34O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NALFRYPTRXKZPN-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>83.81</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>35.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</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:0x00007f721f53b7c0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>93038</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>83991</chemspider_id>
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</compound>
