<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:43:12 UTC</creation_date>
  <update_date>2026-08-21 23:24:55 UTC</update_date>
  <accession/>
  <common_name>3,6,9,12,15-Pentaoxaheptacosan-1-ol</common_name>
  <class>SmallMolecule</class>
  <description>3,6,9,12,15-Pentaoxaheptacosan-1-ol is an organic oxygen compound with the formula C22H46O6 and an average molecular weight of 406.60 g/mol. 3,6,9,12,15-Pentaoxaheptacosan-1-ol belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound is utilized as a surfactant (surface active agent) and an emulsifier.

The substance has been identified in eight recorded sources. Within household cleaning and consumer products, it is found in soap dispensers, soap detergents, bleaching agents, and pipe accessories. It is also associated with building and construction materials, specifically ceilings, as well as electrical and electronic equipment, including thin magnetic films and fixed capacitors and their manufacture. Additionally, the compound is present in indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C22H46O6</chemical_formula>
  <average_molecular_weight>406.604</average_molecular_weight>
  <monisotopic_moleculate_weight>406.329439201</monisotopic_moleculate_weight>
  <iupac_name>3,6,9,12,15-pentaoxaheptacosan-1-ol</iupac_name>
  <traditional_iupac>3,6,9,12,15-pentaoxaheptacosan-1-ol</traditional_iupac>
  <cas_registry_number>3055-95-6</cas_registry_number>
  <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCO</smiles>
  <inchi>InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3</inchi>
  <inchikey>LAPRIVJANDLWOK-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Ethers</sub_class>
    <direct_parent>Polyethylene glycols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Polyethylene glycol</substituent>
      <substituent>Primary alcohol</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>4.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.02e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>15.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3,6,9,12,15-pentaoxaheptacosan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>406.604</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>406.329439201</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCOCCOCCOCCOCCOCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C22H46O6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LAPRIVJANDLWOK-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>66.38</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>114.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>52.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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:0x00007f3bf3200798&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>18281</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>17268</chemspider_id>
  <kegg_id/>
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  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
