<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:47:55 UTC</creation_date>
  <update_date>2026-08-21 22:16:56 UTC</update_date>
  <accession/>
  <common_name>1,4-Cyclohexanedimethanol, dibenzoate</common_name>
  <class>SmallMolecule</class>
  <description>1,4-Cyclohexanedimethanol, dibenzoate is an organic compound with the formula C22H24O4 and an average molecular weight of 352.40 g/mol. 1,4-Cyclohexanedimethanol, dibenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, this compound is utilized as a plasticizer and as an adhesion/cohesion promoter.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C22H24O4</chemical_formula>
  <average_molecular_weight>352.4</average_molecular_weight>
  <monisotopic_moleculate_weight>352.1674592</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>35541-81-2</cas_registry_number>
  <smiles>C1CC(CCC1COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3</smiles>
  <inchi>InChI=1S/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2</inchi>
  <inchikey>CVPZXHCZKMFVOZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzoic acids and derivatives</sub_class>
    <direct_parent>Benzoic acid esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzoate ester</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</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>5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>352.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>352.1674592</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C1CC(CCC1COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C22H24O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CVPZXHCZKMFVOZ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>118244</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>105675</chemspider_id>
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</compound>
