<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:42:29 UTC</creation_date>
  <update_date>2026-08-19 07:58:26 UTC</update_date>
  <accession/>
  <common_name>Peroxide, cyclohexylidenebis[(1,1-dimethylethyl)</common_name>
  <class>SmallMolecule</class>
  <description>Peroxide, cyclohexylidenebis[(1,1-dimethylethyl) is an organic compound with the chemical formula C14H28O4 and an average molecular weight of 260.37 g/mol. Peroxide, cyclohexylidenebis[(1,1-dimethylethyl) belongs to the organic peroxides, a subclass of organic oxides within the organic compounds. In industrial settings, this compound is utilized as a catalyst, a chemical reaction regulator, and a hardener.

The compound is found in or released from 27 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with antennas, coils, communication cables or conductors, emergency protective devices, and gas filled discharge tubes with solid cathode, among others. It is present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. Its presence is also noted in aquatic systems and sediments, specifically in freshwater, seawater, groundwater, and surface water. Furthermore, it is found in wastewater, sanitation, and biosolids, including industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Other recorded sources include water heaters and water coolers within the appliances, HVAC, and refrigerants sector, as well as bilge water and ballast water within the marine, shipping, and aquaculture sector, among four additional sectors. Recorded exposure routes for this substance include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>cyclohexylidenebis[tert-butyl] peroxide</synonym>
  </synonyms>
  <chemical_formula>C14H28O4</chemical_formula>
  <average_molecular_weight>260.374</average_molecular_weight>
  <monisotopic_moleculate_weight>260.198759382</monisotopic_moleculate_weight>
  <iupac_name>1,1-bis(tert-butylperoxy)cyclohexane</iupac_name>
  <traditional_iupac>1,1-bis(tert-butylperoxy)cyclohexane</traditional_iupac>
  <cas_registry_number>3006-86-8</cas_registry_number>
  <smiles>CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C</smiles>
  <inchi>InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3</inchi>
  <inchikey>HSLFISVKRDQEBY-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>3.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.54</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.52e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.4</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)cyclohexane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>260.374</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>260.198759382</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C14H28O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HSLFISVKRDQEBY-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>70.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>29.73</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:0x00007f3bd0091380&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>76359</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>68836</chemspider_id>
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  <chebi_id/>
  <biocyc_id/>
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</compound>
