<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:04:48 UTC</creation_date>
  <update_date>2026-09-01 08:45:04 UTC</update_date>
  <accession/>
  <common_name>1,4-Hexadiene</common_name>
  <class>SmallMolecule</class>
  <description>1,4-Hexadiene is an organic compound with the chemical formula C6H10 and an average molecular weight of 82.15 g/mol. 1,4-Hexadiene belongs to the olefins, a subclass of unsaturated hydrocarbons within the organic compounds.

This substance is associated with 11 recorded sources. Within the category of electrical and electronic equipment, it is found in or released from adjustable resistors, antennas, auxiliary devices, communication cables or conductors, and gas filled discharge tubes with solid cathode, among four other sources. Additionally, it is found in or released from building and construction materials, specifically floors and tents or canopies.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H10</chemical_formula>
  <average_molecular_weight>82.146</average_molecular_weight>
  <monisotopic_moleculate_weight>82.078250322</monisotopic_moleculate_weight>
  <iupac_name>(4E)-hexa-1,4-diene</iupac_name>
  <traditional_iupac>trans-1,4-hexadiene</traditional_iupac>
  <cas_registry_number>592-45-0</cas_registry_number>
  <smiles>[H]\C(C)=C(\[H])CC=C</smiles>
  <inchi>InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+</inchi>
  <inchikey>PRBHEGAFLDMLAL-GQCTYLIASA-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>2.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.74</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.51e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(4E)-hexa-1,4-diene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>82.146</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>82.078250322</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H]\C(C)=C(\[H])CC=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H10</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>PRBHEGAFLDMLAL-GQCTYLIASA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>30.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</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:0x00007f721f84b410&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>5365552</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>11111</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
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</compound>
