<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:31:13 UTC</creation_date>
  <update_date>2026-08-23 07:30:52 UTC</update_date>
  <accession/>
  <common_name>1,2,6-Hexanetriol</common_name>
  <class>SmallMolecule</class>
  <description>1,2,6-Hexanetriol is an organic compound with the formula C6H14O3 and an average molecular weight of 134.18 g/mol. 1,2,6-Hexanetriol belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. In industrial applications, the compound serves as a solvent, a humectant, and a viscosity modifier.

The substance has been identified in 30 recorded sources across various sectors. Within electrical and electronic equipment, it is found in conductors or conductive bodies characterised by the conductive materials, contacts, cores yokes or armatures, electric switches, and electrically stimulated smoking devices, among nine others. In the category of food, food processing and cookware, it is associated with food contact materials, fermentation processes for beer, food preservation, and the preparation of vinegar, wine, or sparkling wine, as well as one additional source. Its presence in household cleaning and consumer products includes bleaching agents, cigar cigarettes, soap detergents, soap dispensers, and perfumes within detergents and soaps, plus one other source. Additionally, it is found in household items such as coins and in building and construction materials including roofs, stairs, ramps, and fencing. Recorded exposure routes for 1,2,6-Hexanetriol include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>hexane-1,2,6-triol</synonym>
  </synonyms>
  <chemical_formula>C6H14O3</chemical_formula>
  <average_molecular_weight>134.175</average_molecular_weight>
  <monisotopic_moleculate_weight>134.094294311</monisotopic_moleculate_weight>
  <iupac_name>hexane-1,2,6-triol</iupac_name>
  <traditional_iupac>1,2,6-hexanetriol</traditional_iupac>
  <cas_registry_number>106-69-4</cas_registry_number>
  <smiles>OCCCCC(O)CO</smiles>
  <inchi>InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2</inchi>
  <inchikey>ZWVMLYRJXORSEP-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty alcohols</sub_class>
    <direct_parent>Fatty alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Fatty alcohol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</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>-0.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.80</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.39</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.29e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hexane-1,2,6-triol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>134.175</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>134.094294311</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCCCCC(O)CO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H14O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ZWVMLYRJXORSEP-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>60.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>34.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</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:0x00007f7227cba2a0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7823</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7535</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
