<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 10:43:20 UTC</creation_date>
  <update_date>2026-08-22 22:50:25 UTC</update_date>
  <accession/>
  <common_name>2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane</common_name>
  <class>SmallMolecule</class>
  <description>2-[difluoro(methoxy)methyl]-1,1,1,3,3,3-hexafluoropropane belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C5H4F8O and an average molecular weight of 232.07 g/mol.

The compound has been identified in or released from 33 recorded sources. These include electrical and electronic equipment such as batteries, capacitors, printed circuit boards, cell phones, and wires and cables. It is also found in drinking water and water supply systems, including bottled water, tap water, desalinated water, and drinking water. Within aquatic systems and sediments, it is present in freshwater, seawater, groundwater, and surface water. Wastewater, sanitation, and biosolids sources include wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, the compound is associated with food, food processing, and cookware, specifically fermentation processes for beer and food packaging, as well as textiles, leather, and furnishings such as carpets, rugs, and synthetic textiles. It has been recorded in 8 more sectors. Recorded exposure routes for this substance include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C5H4F8O</chemical_formula>
  <average_molecular_weight>232.073</average_molecular_weight>
  <monisotopic_moleculate_weight>232.013440053</monisotopic_moleculate_weight>
  <iupac_name>1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane</iupac_name>
  <traditional_iupac>1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane</traditional_iupac>
  <cas_registry_number>382-26-3</cas_registry_number>
  <smiles>COC(F)(F)C(C(F)(F)F)C(F)(F)F</smiles>
  <inchi>InChI=1S/C5H4F8O/c1-14-5(12,13)2(3(6,7)8)4(9,10)11/h2H,1H3</inchi>
  <inchikey>AQHKYFLVHBIQMS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Ethers</sub_class>
    <direct_parent>Dialkyl ethers</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Organohalogen compound</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>3.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.88</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.73</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.27e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,1,1,3,3-pentafluoro-3-methoxy-2-(trifluoromethyl)propane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>232.073</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>232.013440053</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC(F)(F)C(C(F)(F)F)C(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H4F8O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H4F8O/c1-14-5(12,13)2(3(6,7)8)4(9,10)11/h2H,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>AQHKYFLVHBIQMS-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>9.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>29.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.75</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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:0x00007f7227287ee0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>45459</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>41360</chemspider_id>
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</compound>
