<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:09:28 UTC</creation_date>
  <update_date>2026-08-23 15:27:30 UTC</update_date>
  <accession/>
  <common_name>2-HYDROXY-2-CYCLOHEXEN-1-ONE</common_name>
  <class>SmallMolecule</class>
  <description>2-HYDROXY-2-CYCLOHEXEN-1-ONE is an organic compound with the chemical formula C6H8O2 and an average molecular weight of 112.13 g/mol. 2-HYDROXY-2-CYCLOHEXEN-1-ONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial contexts, it is utilized as a nutrient and a flavouring agent.

The compound is identified in 15 recorded sources across several categories. Within household cleaning and consumer products, it is found in soap detergents, perfumes within detergents and soaps, bleaching agents, pipe accessories, and cigar cigarettes. It is also present in electrical and electronic equipment, including video games, radio transmission systems, antennas, hybrid capacitors, and electrically stimulated smoking devices. In the sector of food, cookware, and food processing, it is associated with the preparation of malt, fermentation processes for beer, and food contact materials. Additionally, it is found in building and construction materials, specifically floors. Recorded routes of exposure to the substance include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,2-Cyclohexanedione</synonym>
  </synonyms>
  <chemical_formula>C6H8O2</chemical_formula>
  <average_molecular_weight>112.1265</average_molecular_weight>
  <monisotopic_moleculate_weight>112.0524295</monisotopic_moleculate_weight>
  <iupac_name>cyclohexane-1,2-dione</iupac_name>
  <traditional_iupac>1,2-cyclohexanedione</traditional_iupac>
  <cas_registry_number>10316-66-2</cas_registry_number>
  <smiles>O=C1CCCCC1=O</smiles>
  <inchi>InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2</inchi>
  <inchikey>OILAIQUEIWYQPH-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbonyl compounds</sub_class>
    <direct_parent>Cyclic ketones</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
    </substituents>
    <molecular_framework>Aliphatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a ketone</descriptor>
      <descriptor>cyclohexanedione</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>-0.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.77</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.45</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.99e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.33</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>16.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-8.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>cyclohexane-1,2-dione</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>112.1265</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>112.0524295</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O=C1CCCCC1=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H8O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OILAIQUEIWYQPH-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>34.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>28.99</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.31</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</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:0x00007f7289215158&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>13006</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>12465</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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</compound>
