<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-26 04:40:24 UTC</creation_date>
  <update_date>2026-08-24 14:46:08 UTC</update_date>
  <accession/>
  <common_name>1,3-Octadiene</common_name>
  <class>SmallMolecule</class>
  <description>1,3-Octadiene is an organic compound with the chemical formula C8H14 and an average molecular weight of 110.20 g/mol. 1,3-Octadiene belongs to the olefins, a subclass of unsaturated hydrocarbons within the organic compounds.

This compound has been identified in or released from six recorded sources. These sources include electrical and electronic equipment, specifically antennas, auxiliary devices, power cables, and communication cables or conductors. Additionally, it is found in indoor air as part of air, dust, and atmospheric transport, and is associated with food, food processing, and cookware, specifically the processing of fish. The recorded route of exposure for 1,3-Octadiene is inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C8H14</chemical_formula>
  <average_molecular_weight>110.1968</average_molecular_weight>
  <monisotopic_moleculate_weight>110.109550448</monisotopic_moleculate_weight>
  <iupac_name>(3E)-octa-1,3-diene</iupac_name>
  <traditional_iupac>(3E)-octa-1,3-diene</traditional_iupac>
  <cas_registry_number>1002-33-1</cas_registry_number>
  <smiles>CCCC\C=C\C=C</smiles>
  <inchi>InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+</inchi>
  <inchikey>QTYUSOHYEPOHLV-FNORWQNLSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Unsaturated hydrocarbons</class>
    <sub_class>Olefins</sub_class>
    <direct_parent>Alkadienes</direct_parent>
    <alternate_parents>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkadiene</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>3.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.19</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.81</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.69e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(3E)-octa-1,3-diene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>110.1968</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>110.109550448</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCC\C=C\C=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QTYUSOHYEPOHLV-FNORWQNLSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>39.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15</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:0x00007f7264531910&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>517653</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>451647</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
