<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:55:07 UTC</creation_date>
  <update_date>2026-08-18 00:40:56 UTC</update_date>
  <accession/>
  <common_name>1,2,4,5-Tetramethylbenzene</common_name>
  <class>SmallMolecule</class>
  <description>1,2,4,5-Tetramethylbenzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C10H14 and an average molecular weight of 134.22 g/mol.

The substance is found in or released from 31 recorded sources across several categories. Within household cleaning and consumer products, it is associated with pipe accessories, cigar cigarettes, and perfumes within detergents and soaps, as well as soap detergents. In the building and construction sector, it is linked to tents or canopies and stairs and ramps. Its presence in electrical and electronic equipment includes antennas, coils, conductors or conductive bodies characterised by the conductive materials, discharge lamps, and electric hearing aids, among 11 other sources. In the context of food, food processing, and cookware, it is related to fermentation processes for beer, food preservation, and the preparation of malt, vinegar, wine or sparkling wine, along with four additional sources. Additionally, the compound is present in polyethylene terephthalate and is released in polypropylene.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C10H14</chemical_formula>
  <average_molecular_weight>134.222</average_molecular_weight>
  <monisotopic_moleculate_weight>134.109550451</monisotopic_moleculate_weight>
  <iupac_name>1,2,4,5-tetramethylbenzene</iupac_name>
  <traditional_iupac>durene</traditional_iupac>
  <cas_registry_number>95-93-2</cas_registry_number>
  <smiles>CC1=CC(C)=C(C)C=C1C</smiles>
  <inchi>InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3</inchi>
  <inchikey>SQNZJJAZBFDUTD-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>tetramethylbenzene</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>4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.65</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.03e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,2,4,5-tetramethylbenzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>134.222</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>134.109550451</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC(C)=C(C)C=C1C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>SQNZJJAZBFDUTD-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>46.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.15</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7276cef820&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7269</pubchem_compound_id>
  <chembl_id/>
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</compound>
