<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:23:14 UTC</creation_date>
  <update_date>2026-05-14 17:31:07 UTC</update_date>
  <accession/>
  <common_name>Glycols, C5-6, 1,6-hexanediol manuf., distn. lights</common_name>
  <class>SmallMolecule</class>
  <description>Glycols, C5-6, 1,6-hexanediol manuf., distn. lights is an organic compound with the formula C6H14O2 and an average molecular weight of 118.17 g/mol. Glycols, C5-6, 1,6-hexanediol manuf., distn. lights belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds.

The compound is found in or released from 28 recorded sources. Within electrical and electronic equipment, it is associated with antennas, auxiliary devices, communication cables or conductors, cores yokes or armatures, and electric hearing aids, among 10 other items. Household cleaning and consumer products include bleaching agents, cigar cigarettes, perfumes within detergents and soaps, soap detergents, and soap dispensers, plus one additional source. In the category of food, food processing and cookware, it is linked to food contact materials, processing meats, and the fermentation processes for beer as well as the preparation of vinegar, wine, or sparkling wine. Building and construction sources include fencing and tents or canopies. Recorded exposure routes for this substance include oral, inhalation, and touch.

There are six recorded protein targets for Glycols, C5-6, 1,6-hexanediol manuf., distn. lights. These include the glucocorticoid receptor (NR3C1), endolysin, the Holliday junction branch migration complex subunit RuvB (ruvB), and an inhibitor of GTPase HRas (HRAS), in addition to two other proteins.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,6-Hexanediol</synonym>
    <synonym>Hexane-1,6-diol</synonym>
    <synonym>hexane-1,6-diol</synonym>
  </synonyms>
  <chemical_formula>C6H14O2</chemical_formula>
  <average_molecular_weight>118.1742</average_molecular_weight>
  <monisotopic_moleculate_weight>118.099379692</monisotopic_moleculate_weight>
  <iupac_name>hexane-1,6-diol</iupac_name>
  <traditional_iupac>1,6-hexanediol</traditional_iupac>
  <cas_registry_number>163961-26-0</cas_registry_number>
  <smiles>OCCCCCCO</smiles>
  <inchi>InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2</inchi>
  <inchikey>XXMIOPMDWAUFGU-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>Primary 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>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>diol</descriptor>
      <descriptor>primary alcohol</descriptor>
    </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>0.26</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.44e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>16.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-1.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hexane-1,6-diol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>118.1742</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>118.099379692</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCCCCCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H14O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XXMIOPMDWAUFGU-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>33.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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:0x00007f7220118160&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB02210</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>12374</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>13839416</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
