<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:12:58 UTC</creation_date>
  <update_date>2026-03-31 22:30:14 UTC</update_date>
  <accession/>
  <common_name>MALTOL</common_name>
  <class>SmallMolecule</class>
  <description>MALTOL is an organic compound with the chemical formula C6H6O3 and an average molecular weight of 126.11 g/mol. MALTOL belongs to the pyranones and derivatives, a subclass of pyrans within the organic compounds. It is further classified as an organoheterocyclic compound.

Industrially, the compound serves several roles and uses, including acting as a deodorizer, humectant, fragrance, and flavouring and nutrient. Additionally, it is used as a processing aid not otherwise specified. MALTOL is found in or released from 33 recorded sources across multiple categories. Within food, food processing and cookware, it is associated with food contact materials, agglomerated sugar products, food preservation, the preparation of malt, and fermentation processes for beer, among others. In the category of household cleaning and consumer products, it is found in bleaching agents, cigar cigarettes, perfumes within detergents and soaps, non electric simulated smoking devices, and other smoking requisites. It is also present in electrical and electronic equipment, including antennas, colour television systems, discharge lamps, electric hearing aids, and conductors or conductive bodies characterised by the conductive materials. Furthermore, it is recorded in household items such as watch chains. Recorded exposure routes for this compound include inhalation, oral, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>3-hydroxy-2-methyl-4H-pyran-4-one</synonym>
  </synonyms>
  <chemical_formula>C6H6O3</chemical_formula>
  <average_molecular_weight>126.11</average_molecular_weight>
  <monisotopic_moleculate_weight>126.031694058</monisotopic_moleculate_weight>
  <iupac_name>3-hydroxy-2-methyl-4H-pyran-4-one</iupac_name>
  <traditional_iupac>talmon</traditional_iupac>
  <cas_registry_number>118-71-8</cas_registry_number>
  <smiles>CC1=C(O)C(=O)C=CO1</smiles>
  <inchi>InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3</inchi>
  <inchikey>XPCTZQVDEJYUGT-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyrans</class>
    <sub_class>Pyranones and derivatives</sub_class>
    <direct_parent>Pyranones and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Cyclic ketones</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Pyranone</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Monocyclic gamma-pyrones</descriptor>
      <descriptor>pyranone</descriptor>
    </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>-0.24</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.03</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.34e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-hydroxy-2-methyl-4H-pyran-4-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>126.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>126.031694058</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C(O)C(=O)C=CO1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H6O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XPCTZQVDEJYUGT-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>46.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>33.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</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:0x00007f7227026048&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8369</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>8066</chemspider_id>
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</compound>
