<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 13:17:12 UTC</creation_date>
  <update_date>2026-03-27 01:55:45 UTC</update_date>
  <accession/>
  <common_name>[1R-(1α,2β,4β,6α)]-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane</common_name>
  <class>SmallMolecule</class>
  <description>[1R-(1α,2β,4β,6α)]-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C10H16O and an average molecular weight of 152.24 g/mol. It has been identified in two recorded sources: power cables (Electrical &amp; Electronic Equipment) and drinking water (Drinking water &amp; water supply). The recorded exposure route for this substance is oral.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C10H16O</chemical_formula>
  <average_molecular_weight>152.237</average_molecular_weight>
  <monisotopic_moleculate_weight>152.120115135</monisotopic_moleculate_weight>
  <iupac_name>(1R,2R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane</iupac_name>
  <traditional_iupac>(1R,2R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane</traditional_iupac>
  <cas_registry_number>19894-99-6</cas_registry_number>
  <smiles>[H][C@]12C[C@@]3([H])C[C@@]([H])([C@@]1(C)O2)C3(C)C</smiles>
  <inchi>InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1</inchi>
  <inchikey>NQFUSWIGRKFAHK-BDNRQGISSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Monoterpenoids</sub_class>
    <direct_parent>Bicyclic monoterpenoids</direct_parent>
    <alternate_parents>
      <alternative_parent>Dialkyl ethers</alternative_parent>
      <alternative_parent>Epoxides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Oxepanes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic heteropolycyclic compound</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Oxepane</substituent>
      <substituent>Oxirane</substituent>
      <substituent>Pinane monoterpenoid</substituent>
    </substituents>
    <molecular_framework>Aliphatic heteropolycyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.77</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.55e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.98</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(1R,2R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>152.237</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>152.120115135</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@]12C[C@@]3([H])C[C@@]([H])([C@@]1(C)O2)C3(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H16O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NQFUSWIGRKFAHK-BDNRQGISSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>12.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>43.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>88303</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>79662</chemspider_id>
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</compound>
