<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:32:20 UTC</creation_date>
  <update_date>2026-08-22 12:31:19 UTC</update_date>
  <accession/>
  <common_name>1,1,1,3,3,3-Hexafluoropropane</common_name>
  <class>SmallMolecule</class>
  <description>1,1,1,3,3,3-Hexafluoropropane belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This compound has the chemical formula C3H2F6 and an average molecular weight of 152.04 g/mol. In industrial settings, it is utilized as a fire extinguishing agent.

The substance is identified in 20 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, cores yokes or armatures, and electric switches, among eight other items. Its presence is also noted in building and construction materials, specifically roofs, tents or canopies. In the realm of household cleaning and consumer products, it is found in soap detergents and perfumes within detergents and soaps. Other recorded sources include drinking water and water supply, credit card holders, and food processing applications, specifically fermentation processes for beer. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C3H2F6</chemical_formula>
  <average_molecular_weight>152.039</average_molecular_weight>
  <monisotopic_moleculate_weight>152.006069042</monisotopic_moleculate_weight>
  <iupac_name>1,1,1,3,3,3-hexafluoropropane</iupac_name>
  <traditional_iupac>1,1,1,3,3,3-hexafluoropropane</traditional_iupac>
  <cas_registry_number>690-39-1</cas_registry_number>
  <smiles>FC(F)(F)CC(F)(F)F</smiles>
  <inchi>InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2</inchi>
  <inchikey>NSGXIBWMJZWTPY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Organofluorides</class>
    <sub_class/>
    <direct_parent>Organofluorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydrofluorocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydrofluorocarbon</substituent>
      <substituent>Organofluoride</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>2.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.94</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.76e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,1,1,3,3,3-hexafluoropropane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>152.039</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>152.006069042</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FC(F)(F)CC(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H2F6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NSGXIBWMJZWTPY-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>17.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>6.96</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:0x00007f726f2db7c8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>12722</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>12199</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
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</compound>
