<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:00:59 UTC</creation_date>
  <update_date>2026-04-17 17:40:37 UTC</update_date>
  <accession/>
  <common_name>N-Hexadecane</common_name>
  <class>SmallMolecule</class>
  <description>N-Hexadecane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This compound has the formula C16H34 and an average molecular weight of 226.44 g/mol. In industrial contexts, it is utilized as a fragrance, a solvent, and as a flavouring and nutrient (PMC10594515). Environmentally, it is classified as a xenobiotic (PMC10594515).

The compound is found in or released from 45 recorded sources across multiple sectors. In the electrical and electronic equipment sector, sources include antennas, auxiliary devices, coils, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 16 others. Within household cleaning and consumer products, it is associated with bleaching agents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and perfumes within detergents and soaps, among 4 more. In the food, food processing and cookware sector, it is linked to food contact materials, food preservation, fermentation processes for beer, preparation of malt, and preparation of wine or sparkling wine, among 3 more. Additional sources include building and construction materials such as ceilings, floors, stairs and ramps, and tents or canopies; drinking water and water supply; and indoor air via air, dust and atmospheric transport. Recorded exposure routes for N-Hexadecane include inhalation, oral, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>hexadecane</synonym>
    <synonym>Hexadecane</synonym>
  </synonyms>
  <chemical_formula>C16H34</chemical_formula>
  <average_molecular_weight>226.4412</average_molecular_weight>
  <monisotopic_moleculate_weight>226.266051088</monisotopic_moleculate_weight>
  <iupac_name>hexadecane</iupac_name>
  <traditional_iupac>cetane</traditional_iupac>
  <cas_registry_number>544-76-3</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCC</smiles>
  <inchi>InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3</inchi>
  <inchikey>DCAYPVUWAIABOU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Saturated hydrocarbons</class>
    <sub_class>Alkanes</sub_class>
    <direct_parent>Alkanes</direct_parent>
    <alternate_parents/>
    <substituents>
      <substituent>Acyclic alkane</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkane</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Hydrocarbons</descriptor>
      <descriptor>an alkane</descriptor>
      <descriptor>long-chain alkane</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>8.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.99</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.34e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>7.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hexadecane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>226.4412</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>226.266051088</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCCCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C16H34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DCAYPVUWAIABOU-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>75.42</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>33.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>13</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/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd00612c0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>11006</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>57517353</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
