<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:35:01 UTC</creation_date>
  <update_date>2026-08-23 07:07:29 UTC</update_date>
  <accession/>
  <common_name>Propanenitrile, 3-(trimethoxysilyl)-</common_name>
  <class>SmallMolecule</class>
  <description>Propanenitrile, 3-(trimethoxysilyl)- is an organic compound with the formula C6H13NO3Si and an average molecular weight of 175.26 g/mol. Propanenitrile, 3-(trimethoxysilyl)- belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds.

This substance has been identified in four recorded sources, including household cleaning and consumer products such as ash trays, drinking water and water supply, and electrical and electronic equipment, specifically power cables and antennas. The recorded route of exposure for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>3-(trimethoxysilyl)propiononitrile</synonym>
  </synonyms>
  <chemical_formula>C6H13NO3Si</chemical_formula>
  <average_molecular_weight>175.259</average_molecular_weight>
  <monisotopic_moleculate_weight>175.066469818</monisotopic_moleculate_weight>
  <iupac_name>3-(trimethoxysilyl)propanenitrile</iupac_name>
  <traditional_iupac>3-(trimethoxysilyl)propanenitrile</traditional_iupac>
  <cas_registry_number>2526-62-7</cas_registry_number>
  <smiles>CO[Si](CCC#N)(OC)OC</smiles>
  <inchi>InChI=1S/C6H13NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4,6H2,1-3H3</inchi>
  <inchikey>KVUMYOWDFZAGPN-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>0.61</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.56e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.16</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-(trimethoxysilyl)propanenitrile</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>175.259</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>175.066469818</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CO[Si](CCC#N)(OC)OC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H13NO3Si</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H13NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4,6H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KVUMYOWDFZAGPN-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>36.35</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72221e03c0&gt;</health_effects>
  <symptoms/>
  <treatment/>
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  <hmdb_id/>
  <pubchem_compound_id>75660</pubchem_compound_id>
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