<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:52:31 UTC</creation_date>
  <update_date>2026-08-25 15:36:21 UTC</update_date>
  <accession/>
  <common_name>Propanenitrile, 3-(triethoxysilyl)-</common_name>
  <class>SmallMolecule</class>
  <description>Propanenitrile, 3-(triethoxysilyl)- is an organic compound with the chemical formula C9H19NO3Si and an average molecular weight of 217.34 g/mol. Propanenitrile, 3-(triethoxysilyl)- belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds.

This substance has been identified in or released from seven recorded sources. Within the category of electrical and electronic equipment, it is associated with power cables, fixed capacitors and their manufacture, hybrid capacitors, and antennas. It is also found in food contact materials used in food, food processing and cookware, as well as in ash trays among household cleaning and consumer products. Additionally, it has been detected in drinking water and water supply systems. Recorded exposure routes for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>3-(triethoxysilyl)propanenitrile</synonym>
    <synonym>3-(Triethoxysilyl)propionitrile</synonym>
    <synonym>3-(triethoxysilyl)propiononitrile</synonym>
    <synonym>Propionitrile, 3-(triethoxysilyl)-</synonym>
  </synonyms>
  <chemical_formula>C9H19NO3Si</chemical_formula>
  <average_molecular_weight>217.34</average_molecular_weight>
  <monisotopic_moleculate_weight>217.113420011</monisotopic_moleculate_weight>
  <iupac_name>3-(triethoxysilyl)propanenitrile</iupac_name>
  <traditional_iupac>3-(triethoxysilyl)propanenitrile</traditional_iupac>
  <cas_registry_number>919-31-3</cas_registry_number>
  <smiles>CCO[Si](CCC#N)(OCC)OCC</smiles>
  <inchi>InChI=1S/C9H19NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-7,9H2,1-3H3</inchi>
  <inchikey>GBQYMXVQHATSCC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organometallic compounds</super_class>
    <class>Organometalloid compounds</class>
    <sub_class>Organosilicon compounds</sub_class>
    <direct_parent>Trialkoxysilanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Nitriles</alternative_parent>
      <alternative_parent>Organic metalloid salts</alternative_parent>
      <alternative_parent>Organoheterosilanes</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Silyl ethers</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonitrile</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Nitrile</substituent>
      <substituent>Organic metalloid salt</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organoheterosilane</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Silyl ether</substituent>
      <substituent>Trialkoxysilane</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/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.79</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.82</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.32e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-(triethoxysilyl)propanenitrile</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>217.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>217.113420011</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCO[Si](CCC#N)(OCC)OCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H19NO3Si</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H19NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-7,9H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GBQYMXVQHATSCC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>51.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>50.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>23.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</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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  <use_source/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>13522</pubchem_compound_id>
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</compound>
