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<compound>
  <version>1.0</version>
  <creation_date>2026-08-30 09:28:19 UTC</creation_date>
  <update_date>2026-08-30 09:28:19 UTC</update_date>
  <accession/>
  <common_name>2-(5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol</common_name>
  <class>SmallMolecule</class>
  <description>2-(5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol is a chemical compound with the formula C21H34O2 and an average molecular weight of 318.50 g/mol. It has been identified in or released from two recorded sources categorized as household cleaning and consumer products, specifically pipe accessories and non electric simulated smoking devices.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C21H34O2</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>318.2558803</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>4460-20-2</cas_registry_number>
  <smiles>CCCCCC1=CC(=C(C(=C1)O)C2CC(CCC2C(C)C)C)O</smiles>
  <inchi>InChI=1S/C21H34O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-15,17-18,22-23H,5-11H2,1-4H3</inchi>
  <inchikey>LXIXAVCVBZBXIY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
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    <class/>
    <sub_class/>
    <direct_parent/>
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    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
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  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>7.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>318.2558803</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCC1=CC(=C(C(=C1)O)C2CC(CCC2C(C)C)C)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C21H34O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C21H34O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-15,17-18,22-23H,5-11H2,1-4H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LXIXAVCVBZBXIY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>616324</pubchem_compound_id>
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