<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 13:00:53 UTC</creation_date>
  <update_date>2026-08-23 06:31:51 UTC</update_date>
  <accession/>
  <common_name>1-chlorohexane</common_name>
  <class>SmallMolecule</class>
  <description>1-chlorohexane belongs to the organochlorides, a class of organohalogen compounds within the organic compounds. This compound has the chemical formula C6H13Cl and an average molecular weight of 120.62 g/mol.

The substance is found in or released from ten recorded sources. In the category of electrical and electronic equipment, it is associated with antennas, conductors or conductive bodies characterised by the conductive materials, electrodes, fixed capacitors and their manufacture, as well as hybrid capacitors. Within food, food processing and cookware, it is linked to food preservation and fermentation processes for beer. It is also found in household cleaning and consumer products, specifically within soap detergents and perfumes within detergents and soaps. Additionally, it is identified in drinking water and water supply. The recorded route of exposure for 1-chlorohexane is oral.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H13Cl</chemical_formula>
  <average_molecular_weight>120.62</average_molecular_weight>
  <monisotopic_moleculate_weight>120.0705781</monisotopic_moleculate_weight>
  <iupac_name>1-chlorohexane</iupac_name>
  <traditional_iupac>1-chlorohexane</traditional_iupac>
  <cas_registry_number>544-10-5</cas_registry_number>
  <smiles>CCCCCCCl</smiles>
  <inchi>InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3</inchi>
  <inchikey>MLRVZFYXUZQSRU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Organochlorides</class>
    <sub_class/>
    <direct_parent>Organochlorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</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>3.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.56</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.31e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-chlorohexane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>120.62</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>120.0705781</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H13Cl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MLRVZFYXUZQSRU-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>34.39</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</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/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>10992</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10526</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
