<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:35:23 UTC</creation_date>
  <update_date>2026-08-18 19:29:20 UTC</update_date>
  <accession/>
  <common_name>Diisopropylbenzene</common_name>
  <class>SmallMolecule</class>
  <description>Diisopropylbenzene is an organic compound with the chemical formula C12H18 and an average molecular weight of 162.28 g/mol. Diisopropylbenzene belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds.

This substance has been identified in or released from 40 recorded sources across several sectors. Within electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, communication cables or conductors, adjustable resistors, and 11 additional items. It is present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, the compound is found in freshwater, seawater, groundwater, and surface water. It is also detected in wastewater, sanitation, and biosolids, specifically in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater.

Further sources include household cleaning and consumer products such as soap detergents, bleaching agents, and perfumes within detergents and soaps. It is also found in appliances, HVAC, and refrigerants, including water heaters and water coolers, as well as five other sectors. Recorded exposure routes for diisopropylbenzene include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>Benzene, bis(1-methylethyl)-</synonym>
  </synonyms>
  <chemical_formula>C12H18</chemical_formula>
  <average_molecular_weight>162.276</average_molecular_weight>
  <monisotopic_moleculate_weight>162.14085058</monisotopic_moleculate_weight>
  <iupac_name>1,2-bis(propan-2-yl)benzene</iupac_name>
  <traditional_iupac>1,2-diisopropylbenzene</traditional_iupac>
  <cas_registry_number>25321-09-9</cas_registry_number>
  <smiles>CC(C)C1=CC=CC=C1C(C)C</smiles>
  <inchi>InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3</inchi>
  <inchikey>OKIRBHVFJGXOIS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Cumenes</sub_class>
    <direct_parent>Cumenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aromatic hydrocarbons</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
      <alternative_parent>Unsaturated hydrocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aromatic hydrocarbon</substituent>
      <substituent>Cumene</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic 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>4.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.93</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.38e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,2-bis(propan-2-yl)benzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>162.276</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>162.14085058</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)C1=CC=CC=C1C(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OKIRBHVFJGXOIS-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>54.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>20.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</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/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd3f3df20&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>11345</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10867</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
