<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:53:24 UTC</creation_date>
  <update_date>2026-08-23 14:17:51 UTC</update_date>
  <accession/>
  <common_name>2-Cyanoethyl prop-2-enoate</common_name>
  <class>SmallMolecule</class>
  <description>2-Cyanoethyl prop-2-enoate is an organic compound with the chemical formula C6H7NO2 and an average molecular weight of 125.13 g/mol. 2-Cyanoethyl prop-2-enoate belongs to the acrylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds.

The compound is associated with 12 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, electric switches, electrodes, and conductors or conductive bodies characterised by the conductive materials, among four other sources. It is also released from building and construction sources, specifically fencing. Additionally, the compound is present in food preservation within the food, food processing and cookware sector, as well as in perfumes within detergents and soaps categorized under household cleaning and consumer products.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H7NO2</chemical_formula>
  <average_molecular_weight>125.127</average_molecular_weight>
  <monisotopic_moleculate_weight>125.047678469</monisotopic_moleculate_weight>
  <iupac_name>2-cyanoethyl prop-2-enoate</iupac_name>
  <traditional_iupac>2-cyanoethyl acrylate</traditional_iupac>
  <cas_registry_number>106-71-8</cas_registry_number>
  <smiles>C=CC(=O)OCCC#N</smiles>
  <inchi>InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2</inchi>
  <inchikey>AEPWOCLBLLCOGZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Acrylic acids and derivatives</sub_class>
    <direct_parent>Acrylic acid esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Enoate esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Nitriles</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acrylic acid ester</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha,beta-unsaturated carboxylic ester</substituent>
      <substituent>Carbonitrile</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Enoate ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Nitrile</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen 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>0.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.45</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.83e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-cyanoethyl prop-2-enoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>125.127</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>125.047678469</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C=CC(=O)OCCC#N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H7NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>AEPWOCLBLLCOGZ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>50.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>31.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>12.39</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</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>
  <route_of_exposure/>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>7825</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7537</chemspider_id>
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</compound>
