<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:08:54 UTC</creation_date>
  <update_date>2026-08-23 07:36:51 UTC</update_date>
  <accession/>
  <common_name>HEXYLAMINE</common_name>
  <class>SmallMolecule</class>
  <description>Hexylamine is an organic nitrogen compound with the chemical formula C6H15N and an average molecular weight of 101.19 g/mol. HEXYLAMINE belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. Industrially, the compound serves as a nutrient and a flavouring agent.

This substance is found in or released from 34 recorded sources. Within electrical and electronic equipment, it is associated with amplifiers, antennas, coils, adjustable resistors, and conductors or conductive bodies characterised by the conductive materials, among 16 other items. In the context of food, food processing, and cookware, it is found in food contact materials, food preservation, the processing of meats, the preparation of wort, and fermentation processes for beer. It is also present in household cleaning and consumer products, including soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps. Additionally, hexylamine is identified in building and construction materials such as roofs, floors, tents or canopies, as well as in household items like credit card holders. Recorded routes of exposure to the compound include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H15N</chemical_formula>
  <average_molecular_weight>101.19</average_molecular_weight>
  <monisotopic_moleculate_weight>101.120449485</monisotopic_moleculate_weight>
  <iupac_name>hexan-1-amine</iupac_name>
  <traditional_iupac>hexylamine</traditional_iupac>
  <cas_registry_number>111-26-2</cas_registry_number>
  <smiles>CCCCCCN</smiles>
  <inchi>InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3</inchi>
  <inchikey>BMVXCPBXGZKUPN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Amines</sub_class>
    <direct_parent>Monoalkylamines</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary aliphatic amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>primary aliphatic amine</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>2.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.98</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.31</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.96e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>10.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hexan-1-amine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>101.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>101.120449485</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCN</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H15N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BMVXCPBXGZKUPN-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>32.99</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>13.73</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72219c9ec0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8102</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7811</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
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  <stitch_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
