<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:51:22 UTC</creation_date>
  <update_date>2026-08-24 20:38:31 UTC</update_date>
  <accession/>
  <common_name>1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro octane</common_name>
  <class>SmallMolecule</class>
  <description>1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro octane belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This compound has the chemical formula C8H5F13 and an average molecular weight of 348.11 g/mol.

The compound is found in or released from 16 recorded sources across multiple sectors. In the electrical and electronic equipment sector, it is associated with capacitors, cell phones, printed circuit boards, batteries, wires and cables, and two additional sources. Within the textiles, leather and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. Other recorded sources include lubricants from the energy, oil and gas sector, medical devices from the healthcare, pharmaceuticals and veterinary products sector, and food packaging from the food, food processing and cookware sector. Additionally, it is present in drinking water and water supply. There are three more sectors where the compound is recorded. Exposure to 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro octane occurs through oral, inhalation, and touch routes.</description>
  <categories/>
  <types>
    <type>PFAS</type>
  </types>
  <synonyms/>
  <chemical_formula>C8H5F13</chemical_formula>
  <average_molecular_weight>348.107</average_molecular_weight>
  <monisotopic_moleculate_weight>348.01836628</monisotopic_moleculate_weight>
  <iupac_name>1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane</iupac_name>
  <traditional_iupac>1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane</traditional_iupac>
  <cas_registry_number>80793-17-5</cas_registry_number>
  <smiles>CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles>
  <inchi>InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3</inchi>
  <inchikey>SKRWRXWNQFQGRU-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>5.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.68</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.85</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.90e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>348.107</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>348.01836628</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H5F13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>SKRWRXWNQFQGRU-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>40.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</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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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>2776163</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>2056485</chemspider_id>
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</compound>
