<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:05:13 UTC</creation_date>
  <update_date>2026-04-17 17:50:51 UTC</update_date>
  <accession/>
  <common_name>Potassium benzoate</common_name>
  <class>SmallMolecule</class>
  <description>Potassium benzoate is an organic compound with the chemical formula C7H5KO2 and an average molecular weight of 160.21 g/mol. Potassium benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds.

In industrial applications, this compound serves as a preservative, an antioxidant, and a biocide. It is identified in 12 recorded sources across several categories. Within household cleaning and consumer products, it is found in tobacco product cases, tobacco pipes, other smoking requisites, pipe accessories, and tobacco product moisture control. In the context of food, food processing, and cookware, it is associated with cellar tools, the treatment of hops, the preparation of wort, and the preparation of vinegar. Additionally, it is released from electrical and electronic equipment, specifically relays, X ray tubes, and gas filled discharge tubes with solid cathode.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C7H5KO2</chemical_formula>
  <average_molecular_weight>160.2117</average_molecular_weight>
  <monisotopic_moleculate_weight>159.992661265</monisotopic_moleculate_weight>
  <iupac_name>potassium benzoate</iupac_name>
  <traditional_iupac>potassium benzoate</traditional_iupac>
  <cas_registry_number>582-25-2</cas_registry_number>
  <smiles>[K+].[O-]C(=O)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C7H6O2.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1</inchi>
  <inchikey>XAEFZNCEHLXOMS-UHFFFAOYSA-M</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 acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acid salts</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic potassium salts</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzoic acid</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid salt</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic potassium salt</substituent>
      <substituent>Organic salt</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/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.08e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.08</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>potassium benzoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>160.2117</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>159.992661265</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[K+].[O-]C(=O)C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H5KO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H6O2.K/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XAEFZNCEHLXOMS-UHFFFAOYSA-M</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>44.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</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>-1</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:0x00007f3baeca53c8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>23661960</pubchem_compound_id>
  <chembl_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
