<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-04 23:20:39 UTC</creation_date>
  <update_date>2026-08-25 15:39:10 UTC</update_date>
  <accession/>
  <common_name>4-Methyloctane</common_name>
  <class>SmallMolecule</class>
  <description>4-Methyloctane (C9H20) is an organic compound with an average molecular weight of 128.26 g/mol. 4-Methyloctane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds.

This substance has been identified in or released from 13 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, electric switches, electric hearing aids, emergency protective devices, and four additional sources. In the context of food, food processing, and cookware, it is found in food contact materials, the processing of meats, and fermentation processes for beer. Additionally, it is present in household cleaning and consumer products, specifically soap detergents. Human exposure to 4-methyloctane occurs through touch, oral, and inhalation routes. Regarding its presence in plastics, findings in polypropylene remain inconclusive.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C9H20</chemical_formula>
  <average_molecular_weight>128.259</average_molecular_weight>
  <monisotopic_moleculate_weight>128.1565006</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>2216-34-4</cas_registry_number>
  <smiles>CCCCC(C)CCC</smiles>
  <inchi>InChI=1/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3</inchi>
  <inchikey>DOGIHOCMZJUJNR-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <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>4.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>128.259</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>128.1565006</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCC(C)CCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H20</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DOGIHOCMZJUJNR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
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  <use_source/>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>16665</pubchem_compound_id>
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  <biocyc_id/>
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