<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 05:05:02 UTC</creation_date>
  <update_date>2026-08-24 16:34:31 UTC</update_date>
  <accession/>
  <common_name>Isooctene</common_name>
  <class>SmallMolecule</class>
  <description>Isooctene is an organic compound with the chemical formula C8H16 and an average molecular weight of 112.22 g/mol. Isooctene belongs to the unsaturated aliphatic hydrocarbons, a subclass of unsaturated hydrocarbons within the organic compounds.

This substance is found in or released from three recorded sources. In the context of food, food processing, and cookware, it is associated with fermentation processes for beer. Additionally, it is linked to electrical and electronic equipment, specifically power cables and fixed capacitors and their manufacture.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C8H16</chemical_formula>
  <average_molecular_weight>112.216</average_molecular_weight>
  <monisotopic_moleculate_weight>112.125200515</monisotopic_moleculate_weight>
  <iupac_name>6-methylhept-1-ene</iupac_name>
  <traditional_iupac>6-methyl-1-heptene</traditional_iupac>
  <cas_registry_number>11071-47-9</cas_registry_number>
  <smiles>CC(C)CCCC=C</smiles>
  <inchi>InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3</inchi>
  <inchikey>DFVOXRAAHOJJBN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Unsaturated hydrocarbons</class>
    <sub_class>Unsaturated aliphatic hydrocarbons</sub_class>
    <direct_parent>Unsaturated aliphatic hydrocarbons</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkenes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acyclic olefin</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkene</substituent>
      <substituent>Olefin</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic 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>4.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.18</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.37e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>6-methylhept-1-ene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>112.216</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>112.125200515</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)CCCC=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DFVOXRAAHOJJBN-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>38.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.23</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7288766360&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>21122</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>19864</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <stitch_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
