<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 21:16:44 UTC</creation_date>
  <update_date>2026-04-17 18:03:56 UTC</update_date>
  <accession/>
  <common_name>Hentriacontane</common_name>
  <class>SmallMolecule</class>
  <description>Hentriacontane is a compound with the formula C31H64 and an average molecular weight of 436.84 g/mol. Hentriacontane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds.

This substance is present in polyethylene terephthalate plastics. It has been found in or released from 28 recorded sources. Within electrical and electronic equipment, it is associated with coils, electric hearing aids, electric switches, electrically stimulated smoking devices, fixed capacitors and their manufacture, and five additional sources. In the category of household cleaning and consumer products, it is found in bleaching agents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, perfumes within detergents and soaps, and four other sources. Its presence in food, food processing and cookware includes food contact materials, agglomerated sugar products, the processing of meats, the processing of fish, and the preparation of wine or sparkling wine. Additionally, it is found in building and construction materials such as roofs, floors, and ceilings, as well as in indoor air, dust, and atmospheric transport. Recorded exposure routes for hentriacontane include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Hentriacosane</synonym>
  </synonyms>
  <chemical_formula>C31H64</chemical_formula>
  <average_molecular_weight>436.8399</average_molecular_weight>
  <monisotopic_moleculate_weight>436.500802048</monisotopic_moleculate_weight>
  <iupac_name>hentriacontane</iupac_name>
  <traditional_iupac>hentriacontane</traditional_iupac>
  <cas_registry_number>630-04-6</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles>
  <inchi>InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3</inchi>
  <inchikey>IUJAMGNYPWYUPM-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>11.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-8.02</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.20e-06 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>14.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hentriacontane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>436.8399</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>436.500802048</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C31H64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IUJAMGNYPWYUPM-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>144.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>65.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>28</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:0x00007f3bb0046ff8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>12410</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>11904</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
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  </targets>
</compound>
