<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-20 14:56:50 UTC</creation_date>
  <update_date>2026-08-22 13:42:14 UTC</update_date>
  <accession/>
  <common_name>Propyl Nitrate</common_name>
  <class>SmallMolecule</class>
  <description>Propyl Nitrate (C3H7NO3) is an organic compound with an average molecular weight of 105.09 g/mol. Propyl Nitrate belongs to the organic nitrates, a subclass of organic oxoanionic compounds within the organic compounds. This substance is classified as an organic oxygen compound. It has been identified as being found in or released from one recorded source: Electrical &amp; Electronic Equipment (Antennas).</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C3H7NO3</chemical_formula>
  <average_molecular_weight>105.093</average_molecular_weight>
  <monisotopic_moleculate_weight>105.042593089</monisotopic_moleculate_weight>
  <iupac_name>propyl nitrate</iupac_name>
  <traditional_iupac>1-propylnitrate</traditional_iupac>
  <cas_registry_number>627-3-4</cas_registry_number>
  <smiles>CCCON(=O)=O</smiles>
  <inchi>InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3</inchi>
  <inchikey>JNTOKFNBDFMTIV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organic oxoanionic compounds</class>
    <sub_class>Organic nitrates</sub_class>
    <direct_parent>Alkyl nitrates</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic nitric acids and derivatives</alternative_parent>
      <alternative_parent>Organic nitro compounds</alternative_parent>
      <alternative_parent>Organic nitrogen compounds</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl nitrate</substituent>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitric acid or derivatives</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organooxygen 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>1.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.52</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.60</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.66e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>propyl nitrate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>105.093</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>105.042593089</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCON(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H7NO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>JNTOKFNBDFMTIV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>55.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>24.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3fadca0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>12307</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>11804</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
