<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:57 UTC</creation_date>
  <update_date>2025-11-19 02:29:46 UTC</update_date>
  <accession>FDB020329</accession>
  <name>Sodium octyl sulfate</name>
  <description>It is used in washing/lye peeling of fruits and vegetables, poultry scald agent</description>
  <synonyms>
    <synonym>Cycloryl os</synonym>
    <synonym>Duponol 80</synonym>
    <synonym>Octyl sodium sulfate</synonym>
    <synonym>Octyl sulfate</synonym>
    <synonym>Octyl sulfate sodium salt</synonym>
    <synonym>Octyl sulfate, sodium salt</synonym>
    <synonym>Sipex ols</synonym>
    <synonym>Sodium capryl sulfate</synonym>
    <synonym>Sodium octyl sulfate</synonym>
    <synonym>Sodium octyl sulphate</synonym>
    <synonym>SODIUM OCTYLSULFATE, 40% SOLN</synonym>
    <synonym>SOS</synonym>
    <synonym>Sulfuric acid, monooctyl ester, sodium salt</synonym>
    <synonym>Sulfuric acid, monooctyl ester, sodium salt (1:1)</synonym>
  </synonyms>
  <chemical_formula>C8H17NaO4S</chemical_formula>
  <average_molecular_weight>232.273</average_molecular_weight>
  <monisotopic_moleculate_weight>232.074524397</monisotopic_moleculate_weight>
  <iupac_name>sodium octyl sulfate</iupac_name>
  <traditional_iupac>sodium n-octyl sulfate</traditional_iupac>
  <cas_registry_number>142-31-4</cas_registry_number>
  <smiles>[Na+].CCCCCCCCOS([O-])(=O)=O</smiles>
  <inchi>InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1</inchi>
  <inchikey>WFRKJMRGXGWHBM-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).</description>
    <direct_parent>Sulfuric acid monoesters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Organic sulfuric acids and derivatives</class>
    <sub_class>Sulfuric acid esters</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkyl sulfates</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl sulfate</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Sulfate-ester</substituent>
      <substituent>Sulfuric acid monoester</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.94</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.70</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.66e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 195° dec.</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.64</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-1.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>sodium octyl sulfate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>232.273</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>232.074524397</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].CCCCCCCCOS([O-])(=O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C8H17NaO4S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>WFRKJMRGXGWHBM-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>66.43</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>49.41</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>22.66</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1245853</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1245854</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1245855</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1361206</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1361207</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1361208</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
