<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:01:13 UTC</creation_date>
  <update_date>2026-08-25 09:54:11 UTC</update_date>
  <accession/>
  <common_name>1,3,5-Trimethylbenzene</common_name>
  <class>SmallMolecule</class>
  <description>1,3,5-Trimethylbenzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C9H12 and an average molecular weight of 120.19 g/mol. Industrially, it is utilized as a fragrance and a solvent (PMC11467972, PMC12242276, PMC12693406), and it can occur as an industrial degradant or impurity.

The compound is found in or released from 55 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with antennas, amplifiers, coils, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 19 others. In building and construction, it is found in ceilings, ladders, stairs and ramps, tents or canopies, and waterproofing sprays. Household cleaning and consumer products containing the compound include soap detergents, bleaching agents, cigar cigarettes, tobacco smoke filters, and perfumes within detergents and soaps. 

Environmental presence is noted in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. It is also found in drinking water and water supply sources such as bottled water, tap water, desalinated water, and drinking water. Additionally, it appears in wastewater, sanitation, and biosolids, specifically in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater, as well as five more sectors. Recorded routes of exposure for 1,3,5-Trimethylbenzene include oral, touch, and inhalation.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>Benzene, 1,3,5-trimethyl-</synonym>
    <synonym>Trimethylbenzenes</synonym>
  </synonyms>
  <chemical_formula>C9H12</chemical_formula>
  <average_molecular_weight>120.1916</average_molecular_weight>
  <monisotopic_moleculate_weight>120.093900384</monisotopic_moleculate_weight>
  <iupac_name>1,3,5-trimethylbenzene</iupac_name>
  <traditional_iupac>mesitylene</traditional_iupac>
  <cas_registry_number>108-67-8</cas_registry_number>
  <smiles>CC1=CC(C)=CC(C)=C1</smiles>
  <inchi>InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3</inchi>
  <inchikey>AUHZEENZYGFFBQ-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>
    <property>
      <kind>logp</kind>
      <value>3.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.64</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.20e-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>1,3,5-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(C)=CC(C)=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>AUHZEENZYGFFBQ-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>15.23</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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  <hmdb_id/>
  <pubchem_compound_id>7947</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7659</chemspider_id>
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</compound>
