<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:21:20 UTC</creation_date>
  <update_date>2026-08-23 01:59:41 UTC</update_date>
  <accession/>
  <common_name>1-PENTEN-3-ONE</common_name>
  <class>SmallMolecule</class>
  <description>1-PENTEN-3-ONE is an organic compound with the chemical formula C5H8O and an average molecular weight of 84.12 g/mol. 1-PENTEN-3-ONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds.

In industrial applications, the compound is utilized as a fragrance, a nutrient, and a flavouring agent. It has been identified in 14 recorded sources across various categories. Within electrical and electronic equipment, it is found in amplifiers, electrically stimulated smoking devices, emergency protective devices, hybrid capacitors, and fixed capacitors and their manufacture. It is also associated with household cleaning and consumer products, specifically including soap detergents, bleaching agents, tobacco product cases, and pipe accessories, as well as tobacco smoke filters. Additionally, the compound is released from food, cookware, and food processing activities, including the processing of meats and fermentation processes for beer.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Ethyl vinyl ketone</synonym>
  </synonyms>
  <chemical_formula>C5H8O</chemical_formula>
  <average_molecular_weight>84.1164</average_molecular_weight>
  <monisotopic_moleculate_weight>84.057514878</monisotopic_moleculate_weight>
  <iupac_name>pent-1-en-3-one</iupac_name>
  <traditional_iupac>1-penten-3-one</traditional_iupac>
  <cas_registry_number>1629-58-9</cas_registry_number>
  <smiles>CCC(=O)C=C</smiles>
  <inchi>InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3</inchi>
  <inchikey>JLIDVCMBCGBIEY-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>Enones</direct_parent>
    <alternate_parents>
      <alternative_parent>Acryloyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Ketones</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acryloyl-group</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Enone</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Organic oxide</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Oxygenated hydrocarbons</descriptor>
      <descriptor>a 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>1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.93</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.01e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>pent-1-en-3-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>84.1164</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>84.057514878</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC(=O)C=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H8O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>JLIDVCMBCGBIEY-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>25.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9.45</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:0x00007f7224a3a960&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>15394</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>14653</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
