<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 21:14:38 UTC</creation_date>
  <update_date>2026-08-18 01:48:00 UTC</update_date>
  <accession/>
  <common_name>(+/-)-alpha-Thujene</common_name>
  <class>SmallMolecule</class>
  <description>(+/-)-alpha-Thujene is an organic compound with the formula C10H16 and an average molecular weight of 136.23 g/mol. (+/-)-alpha-Thujene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds.

The compound is found in or released from 15 recorded sources across various sectors. Within household cleaning and consumer products, it is associated with soap detergents, cigar cigarettes, pipe accessories, non electric simulated smoking devices, and other smoking requisites. In the context of food, food processing and cookware, it is linked to the treatment of hops, fermentation processes for beer, and the preparation of wort, vinegar, wine, or sparkling wine. Additionally, the compound is found in electrical and electronic equipment, specifically in electrically stimulated smoking devices, electric switches, and fixed capacitors and their manufacture.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(-)-3-Thujene</synonym>
    <synonym>xi-3-Thujene</synonym>
  </synonyms>
  <chemical_formula>C10H16</chemical_formula>
  <average_molecular_weight>136.234</average_molecular_weight>
  <monisotopic_moleculate_weight>136.125200512</monisotopic_moleculate_weight>
  <iupac_name>2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene</iupac_name>
  <traditional_iupac>α-thujene</traditional_iupac>
  <cas_registry_number>2867-05-2</cas_registry_number>
  <smiles>CC(C)C12CC1C(C)=CC2</smiles>
  <inchi>InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3</inchi>
  <inchikey>KQAZVFVOEIRWHN-UHFFFAOYSA-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>Branched unsaturated hydrocarbons</alternative_parent>
      <alternative_parent>Cyclic olefins</alternative_parent>
      <alternative_parent>Polycyclic hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homopolycyclic compound</substituent>
      <substituent>Bicyclic monoterpenoid</substituent>
      <substituent>Branched unsaturated hydrocarbon</substituent>
      <substituent>Cyclic olefin</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Olefin</substituent>
      <substituent>Polycyclic hydrocarbon</substituent>
      <substituent>Thujane monoterpenoid</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aliphatic homopolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a monoterpenoid</descriptor>
      <descriptor>thujene</descriptor>
    </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>2.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.63e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>136.234</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>136.125200512</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)C12CC1C(C)=CC2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KQAZVFVOEIRWHN-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>44.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</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/>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>17868</pubchem_compound_id>
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</compound>
