<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:58:55 UTC</creation_date>
  <update_date>2026-04-17 17:31:51 UTC</update_date>
  <accession/>
  <common_name>1,2,3-Trimethylbenzene</common_name>
  <class>SmallMolecule</class>
  <description>1,2,3-Trimethylbenzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C9H12 and an average molecular weight of 120.19 g/mol. In industrial contexts, it is identified as a degradant or impurity.

The substance is associated with 25 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, communication cables or conductors, discharge lamps, and conductors or conductive bodies characterised by the conductive materials, among 10 other sources. In household cleaning and consumer products, it occurs in bleaching agents, cigar cigarettes, soap detergents, tobacco smoke filters, and perfumes within detergents and soaps. It is also present in food, food processing, and cookware, specifically in food contact materials, food preservation, and fermentation processes for beer. Additionally, it is found in indoor air as part of air, dust, and atmospheric transport, and in building and construction materials such as stairs and ramps. Recorded routes of exposure to 1,2,3-Trimethylbenzene include inhalation, oral intake, and touch.</description>
  <categories/>
  <types>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms/>
  <chemical_formula>C9H12</chemical_formula>
  <average_molecular_weight>120.1916</average_molecular_weight>
  <monisotopic_moleculate_weight>120.093900384</monisotopic_moleculate_weight>
  <iupac_name>1,2,3-trimethylbenzene</iupac_name>
  <traditional_iupac>1,2,3-trimethylbenzene</traditional_iupac>
  <cas_registry_number>526-73-8</cas_registry_number>
  <smiles>CC1=CC=CC(C)=C1C</smiles>
  <inchi>InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3</inchi>
  <inchikey>FYGHSUNMUKGBRK-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class/>
    <direct_parent>Benzene and substituted derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Aromatic hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aromatic hydrocarbon</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>trimethylbenzene</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>3.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.18</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.92e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.51</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,2,3-trimethylbenzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>120.1916</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>120.093900384</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC=CC(C)=C1C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>FYGHSUNMUKGBRK-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>41.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.96</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</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/>
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  <metabolism/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>10686</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10236</chemspider_id>
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</compound>
