<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-03 07:44:49 UTC</creation_date>
  <update_date>2026-05-21 14:40:57 UTC</update_date>
  <accession/>
  <common_name>1,3-Bis(isocyanatomethyl)cyclohexane</common_name>
  <class>SmallMolecule</class>
  <description>1,3-Bis(isocyanatomethyl)cyclohexane belongs to the isocyanates, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the formula C10H14N2O2 and an average molecular weight of 194.23 g/mol. In industrial applications, it is used in the production of polyurethane plastics. The compound is found in or released from food contact materials, including food, food processing, and cookware. Recorded exposure routes for this substance include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,3-Bis(isocyanatomethyl)cyclohexane</synonym>
    <synonym>1,3-Bis(isocyanatomethyl)cyclohexane (cis- and trans- mixture)</synonym>
    <synonym>1,3-Bis(isocyanatomethyl)cyclohexane (mixt. cis &amp; trans)</synonym>
    <synonym>1,3-BIS(ISOCYATOMETHYL)CYCLOHEXANE (CIS AND TRANS- MIXTURE)</synonym>
    <synonym>1,3-Bis(methylisocyanate)cyclohexane [Diisocyanates]</synonym>
    <synonym>Cyclohexane, 1,3-bis(isocyanatomethyl)-</synonym>
    <synonym>Isocyanic acid, cyclohexane-1,3-diyldimethylenedi-</synonym>
    <synonym>MFCD00129947</synonym>
    <synonym>Takenate 600</synonym>
    <synonym>[3-(isocyanatomethyl)cyclohexyl]methanisocyanate</synonym>
    <synonym>[38661-72-2]</synonym>
  </synonyms>
  <chemical_formula>C10H14N2O2</chemical_formula>
  <average_molecular_weight>194.234</average_molecular_weight>
  <monisotopic_moleculate_weight>194.105528</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number/>
  <smiles>O=C=NCC1CCCC(CN=C=O)C1</smiles>
  <inchi>InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10+</inchi>
  <inchikey>XSCLFFBWRKTMTE-UHFFFAOY-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>194.234</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>194.105528</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O=C=NCC1CCCC(CN=C=O)C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H14N2O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XSCLFFBWRKTMTE-UHFFFAOY-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>86638773</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>48029</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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</compound>
