<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:09:19 UTC</creation_date>
  <update_date>2026-04-16 22:18:58 UTC</update_date>
  <accession/>
  <common_name>HYDROXYACETONE</common_name>
  <class>SmallMolecule</class>
  <description>Hydroxyacetone is an organic oxygen compound with the chemical formula C3H6O2 and an average molecular weight of 74.08 g/mol. HYDROXYACETONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds.

In industrial applications, this compound is utilized as a fragrance, a nutrient, and a flavouring agent. It has been identified in 31 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, cores yokes or armatures, discharge lamps, and conductors or conductive bodies characterised by the conductive materials, among 9 other sources. It is present in household cleaning and consumer products, including bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and 4 additional items. Furthermore, it is associated with food, food processing, and cookware, specifically appearing in food contact materials, food preservation, molasses and treatment of molasses, fermentation processes for beer, the preparation of vinegar, and 3 other sources. Recorded routes of exposure for hydroxyacetone include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1-Hydroxy-2-propanone</synonym>
    <synonym>acetol</synonym>
  </synonyms>
  <chemical_formula>C3H6O2</chemical_formula>
  <average_molecular_weight>74.0785</average_molecular_weight>
  <monisotopic_moleculate_weight>74.036779436</monisotopic_moleculate_weight>
  <iupac_name>1-hydroxypropan-2-one</iupac_name>
  <traditional_iupac>acetone alcohol</traditional_iupac>
  <cas_registry_number>116-09-6</cas_registry_number>
  <smiles>CC(=O)CO</smiles>
  <inchi>InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3</inchi>
  <inchikey>XLSMFKSTNGKWQX-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>Alpha-hydroxy ketones</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-hydroxy ketone</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>methyl ketone</descriptor>
      <descriptor>primary alcohol</descriptor>
      <descriptor>propanone</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>-1.02</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.96</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.80e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.71</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>13.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-hydroxypropan-2-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>74.0785</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>74.036779436</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(=O)CO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H6O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XLSMFKSTNGKWQX-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>17.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>7.26</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>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:0x00007f72210df648&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8299</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>21106125</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
