<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 07:09:07 UTC</creation_date>
  <update_date>2026-08-24 06:06:12 UTC</update_date>
  <accession/>
  <common_name>Tropolone</common_name>
  <class>SmallMolecule</class>
  <description>Tropolone is an organic compound with the chemical formula C7H6O2 and an average molecular weight of 122.12 g/mol. Tropolone belongs to the tropolones, a subclass of tropones within the organic compounds. Within the broader chemical classification, it is categorized as a hydrocarbon derivative.

Industrially, the compound is utilized as a conditioner and softener. Tropolone is identified in seven recorded sources across various sectors. In the realm of food, food processing, and cookware, it is used for food preservation. Its presence is also noted in household cleaning and consumer products, specifically within soap detergents, bleaching agents, and perfumes used in soaps and detergents. Additionally, the compound is found in electrical and electronic equipment, including hybrid capacitors, electrodes, and still video cameras.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C7H6O2</chemical_formula>
  <average_molecular_weight>122.1213</average_molecular_weight>
  <monisotopic_moleculate_weight>122.036779436</monisotopic_moleculate_weight>
  <iupac_name>2-hydroxycyclohepta-2,4,6-trien-1-one</iupac_name>
  <traditional_iupac>tropolone</traditional_iupac>
  <cas_registry_number>533-75-5</cas_registry_number>
  <smiles>OC1=CC=CC=CC1=O</smiles>
  <inchi>InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)</inchi>
  <inchikey>MDYOLVRUBBJPFM-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbon derivatives</super_class>
    <class>Tropones</class>
    <sub_class>Tropolones</sub_class>
    <direct_parent>Tropolones</direct_parent>
    <alternate_parents>
      <alternative_parent>Cyclic ketones</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Tropolone</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>cyclic ketone</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>0.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.71</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.36e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>11.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-hydroxycyclohepta-2,4,6-trien-1-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>122.1213</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>122.036779436</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC1=CC=CC=CC1=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H6O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MDYOLVRUBBJPFM-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>37.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>38.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.89</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>1</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:0x00007f721ff45658&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>10789</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10333</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
