<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:17:41 UTC</creation_date>
  <update_date>2026-08-23 14:36:21 UTC</update_date>
  <accession/>
  <common_name>Bis(1,1,2,2-tetrahydroperfluor(C4-C20)alkyl)fumarate, hydroxybutyl vinyl ether, ethylene, propylene, cyclohexadiene polymer</common_name>
  <class>SmallMolecule</class>
  <description>Bis(1,1,2,2-tetrahydroperfluor(C4-C20)alkyl)fumarate, hydroxybutyl vinyl ether, ethylene, propylene, cyclohexadiene polymer belongs to the olefins, a subclass of unsaturated hydrocarbons within the organic compounds. This compound has the formula C6H8 and an average molecular weight of 80.13 g/mol.

The substance is found in or released from 26 recorded sources. Within the category of electrical and electronic equipment, these sources include amplifiers, antennas, auxiliary devices, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 10 others. In the domain of household cleaning and consumer products, it is associated with bleaching agents, cigar cigarettes, pipe accessories, soap detergents, and perfumes within detergents and soaps, as well as two additional sources. Furthermore, the compound is linked to food, food processing, and cookware, specifically in relation to the treatment of hops, food preservation, processing meats, and fermentation processes for beer.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H8</chemical_formula>
  <average_molecular_weight>80.13</average_molecular_weight>
  <monisotopic_moleculate_weight>80.062600258</monisotopic_moleculate_weight>
  <iupac_name>cyclohexa-1,3-diene</iupac_name>
  <traditional_iupac>1,3-cyclohexadiene</traditional_iupac>
  <cas_registry_number>68037-22-9</cas_registry_number>
  <smiles>C1CC=CC=C1</smiles>
  <inchi>InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2</inchi>
  <inchikey>MGNZXYYWBUKAII-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Unsaturated hydrocarbons</class>
    <sub_class>Olefins</sub_class>
    <direct_parent>Cyclic olefins</direct_parent>
    <alternate_parents>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Cyclic olefin</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>cyclohexadiene</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>2.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.14</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.80e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>cyclohexa-1,3-diene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>80.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>80.062600258</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C1CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MGNZXYYWBUKAII-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>29.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</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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  <lethaldose/>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722206db78&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>11605</pubchem_compound_id>
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</compound>
