<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 22:58:31 UTC</creation_date>
  <update_date>2026-08-20 01:38:24 UTC</update_date>
  <accession/>
  <common_name>6,10,14-Trimethylpentadecan-2-one</common_name>
  <class>SmallMolecule</class>
  <description>6,10,14-Trimethylpentadecan-2-one belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C18H36O and an average molecular weight of 268.48 g/mol. In industrial applications, it is utilized as a fragrance, a flavouring, and a nutrient.

The substance is present in polyethylene terephthalate and is found in 14 recorded sources. Within electrical and electronic equipment, it is associated with radio transmission systems, television systems, antennas, conductive bodies characterized by the conductive materials, and electrically stimulated smoking devices. Its presence in food, food processing, and cookware includes food preservation, food contact materials, fermentation processes for beer, and the preparation of wine or sparkling wine. Additionally, it is found in household cleaning and consumer products, specifically soap detergents and perfumes within detergents and soaps, as well as in household items such as watch chains and in building and construction materials like ceilings. Recorded routes of exposure to 6,10,14-trimethylpentadecan-2-one include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C18H36O</chemical_formula>
  <average_molecular_weight>268.4778</average_molecular_weight>
  <monisotopic_moleculate_weight>268.276615774</monisotopic_moleculate_weight>
  <iupac_name>6,10,14-trimethylpentadecan-2-one</iupac_name>
  <traditional_iupac>6,10,14-trimethylpentadecan-2-one</traditional_iupac>
  <cas_registry_number>502-69-2</cas_registry_number>
  <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)=O</smiles>
  <inchi>InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3</inchi>
  <inchikey>WHWDWIHXSPCOKZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Sesquiterpenoids</sub_class>
    <direct_parent>Sesquiterpenoids</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Ketones</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Farsesane sesquiterpenoid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Sesquiterpenoid</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>6.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>7.48</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.97e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>6.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>19.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-7.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>6,10,14-trimethylpentadecan-2-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>268.4778</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>268.276615774</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)CCCC(C)CCCC(C)CCCC(C)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C18H36O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WHWDWIHXSPCOKZ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>85.08</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>36.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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/>
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  <use_source/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>10408</pubchem_compound_id>
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</compound>
