<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:06:55 UTC</creation_date>
  <update_date>2025-11-18 23:00:35 UTC</update_date>
  <accession>FDB005971</accession>
  <name>2-Octene</name>
  <description>2-octene is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 2-octene can be found in mango, which makes 2-octene a potential biomarker for the consumption of this food product. 2-octene can be found primarily in feces and saliva. The simplest isomer is 1-octene, an alpha-olefin used primarily as a co-monomer in production of polyethylene via the solution polymerization process. Several useful structural isomers of the octenes are obtained by dimerization of isobutene and 1-butene. These branched alkenes are used to alkylate phenols to give precursors to detergents .</description>
  <synonyms>
    <synonym>(2E)-2-Octene</synonym>
    <synonym>(E)-2-Octene</synonym>
    <synonym>2-Octene, (E)-</synonym>
    <synonym>2-Octene(c,t)</synonym>
    <synonym>2-Octene(mixed cis, trans isomers)</synonym>
    <synonym>Oct-2-ene</synonym>
    <synonym>Octene</synonym>
    <synonym>OCTENE-2</synonym>
    <synonym>trans-2-Octene</synonym>
    <synonym>trans-Oct-2-ene</synonym>
  </synonyms>
  <chemical_formula>C8H16</chemical_formula>
  <average_molecular_weight>112.2126</average_molecular_weight>
  <monisotopic_moleculate_weight>112.125200512</monisotopic_moleculate_weight>
  <iupac_name>oct-2-ene</iupac_name>
  <traditional_iupac>2-octene</traditional_iupac>
  <cas_registry_number>111-66-0</cas_registry_number>
  <smiles>CCCCCC=CC</smiles>
  <inchi>InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3</inchi>
  <inchikey>ILPBINAXDRFYPL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.</description>
    <direct_parent>Unsaturated aliphatic hydrocarbons</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Unsaturated hydrocarbons</class>
    <sub_class>Unsaturated aliphatic hydrocarbons</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkenes</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acyclic olefin</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkene</substituent>
      <substituent>Olefin</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.35</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.02e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>-80 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.66</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>oct-2-ene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>112.2126</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>112.125200512</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCCC=CC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C8H16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>ILPBINAXDRFYPL-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>39.73</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>15.57</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>36562</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>175006</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>8807</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>8808</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>8809</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>15479</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>15480</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>15481</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2388755</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2388756</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2388757</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2574388</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2574389</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2574390</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB0061904</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Corn</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Zea mays</name_scientific>
      <ncbi_taxonomy_id>4577</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Mango</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Mangifera indica</name_scientific>
      <ncbi_taxonomy_id>29780</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
