<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:25:42 UTC</creation_date>
  <update_date>2026-08-18 14:25:02 UTC</update_date>
  <accession/>
  <common_name>2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester</common_name>
  <class>SmallMolecule</class>
  <description>2-Propenoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester belongs to the acrylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C11H7F13O2 and an average molecular weight of 418.15 g/mol.

The compound is found in or released from 18 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among four other sources. It is present in food, food processing and cookware, specifically in food contact materials and food packaging. In the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. Additionally, it is recorded in drinking water and water supply, medical devices within the healthcare, pharmaceuticals and veterinary products sector, and lubricants within the energy, oil and gas sector, as well as two more sectors. Recorded exposure routes for this substance include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PFAS</type>
  </types>
  <synonyms>
    <synonym>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl acrylate</synonym>
  </synonyms>
  <chemical_formula>C11H7F13O2</chemical_formula>
  <average_molecular_weight>418.154</average_molecular_weight>
  <monisotopic_moleculate_weight>418.023845584</monisotopic_moleculate_weight>
  <iupac_name>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate</iupac_name>
  <traditional_iupac>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate</traditional_iupac>
  <cas_registry_number>17527-29-6</cas_registry_number>
  <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C</smiles>
  <inchi>InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2</inchi>
  <inchikey>VPKQPPJQTZJZDB-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Acrylic acids and derivatives</sub_class>
    <direct_parent>Acrylic acid esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Enoate esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acrylic acid ester</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Alpha,beta-unsaturated carboxylic ester</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Enoate ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen 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>5.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.65</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.37</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.76e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>418.154</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>418.023845584</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C11H7F13O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VPKQPPJQTZJZDB-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>55.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>23.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>10</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/>
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  <use_source/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>87149</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>78614</chemspider_id>
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</compound>
