<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:58:41 UTC</creation_date>
  <update_date>2026-08-19 23:13:38 UTC</update_date>
  <accession/>
  <common_name>Etocrylene</common_name>
  <class>SmallMolecule</class>
  <description>Etocrylene is an organic compound with the chemical formula C18H15NO2 and an average molecular weight of 277.32 g/mol. Etocrylene belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, the compound serves as a UV stabilizer.

Etocrylene has been identified in six recorded sources. Within electrical and electronic equipment, it is found in antennas, communication cables or conductors, discharge lamps, and power cables. In the context of food, food processing, and cookware, it is associated with food contact materials and the processing of fish. Recorded routes of exposure to the substance include inhalation, oral intake, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Ethyl 2-cyano-3,3-diphenylacrylate</synonym>
    <synonym>ethyl 2-cyano-3,3-diphenylprop-2-enoate</synonym>
    <synonym>Ethyl-2-2cyano-3.3-diphenyl-acrylate</synonym>
  </synonyms>
  <chemical_formula>C18H15NO2</chemical_formula>
  <average_molecular_weight>277.323</average_molecular_weight>
  <monisotopic_moleculate_weight>277.110278727</monisotopic_moleculate_weight>
  <iupac_name>ethyl 2-cyano-3,3-diphenylprop-2-enoate</iupac_name>
  <traditional_iupac>etocrylene</traditional_iupac>
  <cas_registry_number>5232-99-5</cas_registry_number>
  <smiles>CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3</inchi>
  <inchikey>IAJNXBNRYMEYAZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Diphenylmethanes</sub_class>
    <direct_parent>Diphenylmethanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Cinnamic acid esters</alternative_parent>
      <alternative_parent>Enoate esters</alternative_parent>
      <alternative_parent>Fatty acid 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>Alpha,beta-unsaturated carboxylic ester</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Carbonitrile</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Cinnamic acid ester</substituent>
      <substituent>Cinnamic acid or derivatives</substituent>
      <substituent>Diphenylmethane</substituent>
      <substituent>Enoate ester</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Fatty acyl</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>Aromatic homomonocyclic 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>4.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.70</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.47e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-7.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>ethyl 2-cyano-3,3-diphenylprop-2-enoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>277.323</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>277.110278727</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C18H15NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IAJNXBNRYMEYAZ-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>91.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>30.98</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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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  <lethaldose/>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7222b358d0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB20398</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>243274</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>212674</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
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</compound>
