<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:55:34 UTC</creation_date>
  <update_date>2026-08-22 19:12:34 UTC</update_date>
  <accession/>
  <common_name>2-Butanone oxime</common_name>
  <class>SmallMolecule</class>
  <description>2-Butanone oxime is an organic nitrogen compound with the formula C4H9NO and an average molecular weight of 87.12 g/mol. 2-Butanone oxime belongs to the oximes, a subclass of organonitrogen compounds within the organic compounds. Industrially, the compound serves as a hardener and a viscosity modifier.

This substance has been identified in 18 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, conductors or conductive bodies characterised by the conductive materials, cores yokes or armatures, and electric switches, among five other sources. In building and construction, it is associated with ceilings, fencing, and floors. It is also present in household cleaning and consumer products, including perfumes within detergents and soaps, soap detergents, and cigar cigarettes. Additionally, 2-butanone oxime is found in drinking water and water supply, as well as in food preservation within food, food processing, and cookware. The recorded route of exposure for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-Butanone, oxime</synonym>
    <synonym>butanone oxime</synonym>
  </synonyms>
  <chemical_formula>C4H9NO</chemical_formula>
  <average_molecular_weight>87.122</average_molecular_weight>
  <monisotopic_moleculate_weight>87.068413914</monisotopic_moleculate_weight>
  <iupac_name>(E)-N-(butan-2-ylidene)hydroxylamine</iupac_name>
  <traditional_iupac>2-butanone oxime</traditional_iupac>
  <cas_registry_number>96-29-7</cas_registry_number>
  <smiles>CC\C(C)=N\O</smiles>
  <inchi>InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3/b5-4+</inchi>
  <inchikey>WHIVNJATOVLWBW-SNAWJCMRSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Oximes</sub_class>
    <direct_parent>Ketoximes</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketoxime</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</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>0.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.86</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.79</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.41e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>11.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>3.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(E)-N-(butan-2-ylidene)hydroxylamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>87.122</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>87.068413914</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC\C(C)=N\O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H9NO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3/b5-4+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WHIVNJATOVLWBW-SNAWJCMRSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>32.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>24.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9.73</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/>
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  <carcinogenicity/>
  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72257f6040&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7292</pubchem_compound_id>
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</compound>
