<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:24:05 UTC</creation_date>
  <update_date>2026-08-25 07:50:35 UTC</update_date>
  <accession/>
  <common_name>PROPIOPHENONE</common_name>
  <class>SmallMolecule</class>
  <description>PROPIOPHENONE is an organic compound with the formula C9H10O and an average molecular weight of 134.18 g/mol. PROPIOPHENONE 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 30 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, auxiliary devices, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 12 other sources. In the category of household cleaning and consumer products, it is present in bleaching agents, cigar cigarettes, pipe accessories, soap detergents, and perfumes within detergents and soaps, as well as one additional source. Regarding food, food processing and cookware, it is associated with food preservation, food contact materials, cellar tools, the preparation of wine or sparkling wine, and fermentation processes for beer. Additionally, PROPIOPHENONE is found in drinking water and water supply, as well as in indoor air during air, dust and atmospheric transport. Recorded exposure routes for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1-Phenyl-1-propanone</synonym>
    <synonym>1-phenylpropan-1-one</synonym>
    <synonym>1-Phenylpropan-1-one</synonym>
  </synonyms>
  <chemical_formula>C9H10O</chemical_formula>
  <average_molecular_weight>134.1751</average_molecular_weight>
  <monisotopic_moleculate_weight>134.073164942</monisotopic_moleculate_weight>
  <iupac_name>1-phenylpropan-1-one</iupac_name>
  <traditional_iupac>propiophenone</traditional_iupac>
  <cas_registry_number>93-55-0</cas_registry_number>
  <smiles>CCC(=O)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3</inchi>
  <inchikey>KRIOVPPHQSLHCZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <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>2.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.12</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.01e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>16.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-7.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-phenylpropan-1-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>134.1751</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>134.073164942</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC(=O)C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H10O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KRIOVPPHQSLHCZ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>41.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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:0x00007f72445450c0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7148</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6881</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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  </targets>
</compound>
