<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:43:24 UTC</creation_date>
  <update_date>2026-08-22 09:51:45 UTC</update_date>
  <accession/>
  <common_name>Nitroethane</common_name>
  <class>SmallMolecule</class>
  <description>Nitroethane is an organic compound with the chemical formula C2H5NO2 and an average molecular weight of 75.07 g/mol. Nitroethane belongs to the organic nitro compounds, a subclass of allyl-type 1,3-dipolar organic compounds within the organic compounds.

In industrial applications, the compound serves as a solvent. It has been identified in or released from 18 recorded sources across several categories. Within electrical and electronic equipment, it is associated with amplifiers, antennas, electric switches, adjustable resistors, and conductors or conductive bodies characterised by the conductive materials, among five other sources. In the context of food, food processing, and cookware, it is linked to food preservation, the processing of meats, fermentation processes for beer, and the preparation of wine or sparkling wine. Additionally, it is found in household cleaning and consumer products, specifically within soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Ethane, nitro-</synonym>
  </synonyms>
  <chemical_formula>C2H5NO2</chemical_formula>
  <average_molecular_weight>75.0666</average_molecular_weight>
  <monisotopic_moleculate_weight>75.032028409</monisotopic_moleculate_weight>
  <iupac_name>nitroethane</iupac_name>
  <traditional_iupac>nitroethane</traditional_iupac>
  <cas_registry_number>79-24-3</cas_registry_number>
  <smiles>CCN(=O)=O</smiles>
  <inchi>InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3</inchi>
  <inchikey>MCSAJNNLRCFZED-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic 1,3-dipolar compounds</super_class>
    <class>Allyl-type 1,3-dipolar organic compounds</class>
    <sub_class>Organic nitro compounds</sub_class>
    <direct_parent>C-nitro compounds</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic oxoazanium compounds</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>C-nitro compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxoazanium</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>nitroalkane</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>0.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.45</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.44</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.72e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.38</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>8.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>nitroethane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>75.0666</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>75.032028409</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCN(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C2H5NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MCSAJNNLRCFZED-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>45.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>17.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>6.54</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>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>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>6587</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6338</chemspider_id>
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</compound>
