<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 21:16:50 UTC</creation_date>
  <update_date>2026-04-17 18:03:56 UTC</update_date>
  <accession/>
  <common_name>Tritriacontane</common_name>
  <class>SmallMolecule</class>
  <description>Tritriacontane is an organic compound with the chemical formula $\text{C}_{33}\text{H}_{68}$ and an average molecular weight of 464.89 g/mol. Tritriacontane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds.

The compound has been identified in or released from 11 recorded sources. Within household cleaning and consumer products, it is found in soap detergents, bleaching agents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and one additional source. In the category of building and construction, it is associated with floors and ceilings. It is also present in indoor air, which relates to air, dust, and atmospheric transport. Additionally, it is found in food contact materials used in food, food processing, and cookware, as well as in electrically stimulated smoking devices categorized under electrical and electronic equipment. Recorded exposure routes for tritriacontane include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C33H68</chemical_formula>
  <average_molecular_weight>464.893</average_molecular_weight>
  <monisotopic_moleculate_weight>464.532102176</monisotopic_moleculate_weight>
  <iupac_name>tritriacontane</iupac_name>
  <traditional_iupac>tritriacontane</traditional_iupac>
  <cas_registry_number>630-05-7</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles>
  <inchi>InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3</inchi>
  <inchikey>SUJUOAZFECLBOA-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>11.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-8.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.54e-06 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>15.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>tritriacontane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>464.893</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>464.532102176</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C33H68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>SUJUOAZFECLBOA-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>153.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>69.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>30</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:0x00007f722325c280&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>12411</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>11905</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>
