<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:56 UTC</creation_date>
  <update_date>2025-11-18 22:30:39 UTC</update_date>
  <accession>FDB001366</accession>
  <name>Ethyl propionate</name>
  <description>It is used in fruity and rum flavour compositions. Ethyl propionate is found in many foods, some of which are apple, fig, black elderberry, and olive.</description>
  <synonyms>
    <synonym>Ethyl ester of propanoic acid</synonym>
    <synonym>Ethyl n-propionate</synonym>
    <synonym>Ethyl propanoate</synonym>
    <synonym>Ethyl propionate</synonym>
    <synonym>Ethylpropionate</synonym>
    <synonym>FEMA 2456</synonym>
    <synonym>Propanoic acid, ethyl ester</synonym>
    <synonym>Propionic acid, ethyl ester</synonym>
  </synonyms>
  <chemical_formula>C5H10O2</chemical_formula>
  <average_molecular_weight>102.1317</average_molecular_weight>
  <monisotopic_moleculate_weight>102.068079564</monisotopic_moleculate_weight>
  <iupac_name>ethyl propanoate</iupac_name>
  <traditional_iupac>ethyl propionate</traditional_iupac>
  <cas_registry_number>105-37-3</cas_registry_number>
  <smiles>CCOC(=O)CC</smiles>
  <inchi>InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3</inchi>
  <inchikey>FKRCODPIKNYEAC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).</description>
    <direct_parent>Carboxylic acid esters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Carboxylic acid derivatives</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Wax monoesters</external_descriptor>
      <external_descriptor>propanoate ester</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>Liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.32</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.38</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.24e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Fp -73°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.98</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>ethyl propanoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>102.1317</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>102.068079564</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCOC(=O)CC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C5H10O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>FKRCODPIKNYEAC-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>26.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>26.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>11.24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>3813</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>3814</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>2918</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27029</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28090</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28131</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>28281</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29009</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100504</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100505</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100506</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100507</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>100508</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>134642</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>142376</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4423</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4541</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160669</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160670</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160671</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160672</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160673</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160674</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160675</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>160676</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160677</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>160678</spectrum_id>
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      <spectrum_id>160679</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>160680</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>160681</spectrum_id>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>160685</spectrum_id>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>160687</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>160688</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69900</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69901</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69902</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>128274</spectrum_id>
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      <type>Specdb::MsMs</type>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>128276</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2735360</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2735361</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2735362</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2973282</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2973283</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2973284</spectrum_id>
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  </spectra>
  <hmdb_id>HMDB30058</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id>CA1</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x00007f08f3c9fe98&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Apple</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Malus pumila</name_scientific>
      <ncbi_taxonomy_id>283210</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Asian pear</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Pyrus pyrifolia</name_scientific>
      <ncbi_taxonomy_id>3767</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Black elderberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Sambucus nigra</name_scientific>
      <ncbi_taxonomy_id>4202</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Blackberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rubus</name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Evergreen blackberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rubus laciniatus</name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Fig</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Ficus carica</name_scientific>
      <ncbi_taxonomy_id>3494</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Lowbush blueberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Vaccinium angustifolium</name_scientific>
      <ncbi_taxonomy_id>472369</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Milk (Cow)</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific></name_scientific>
      <ncbi_taxonomy_id/>
      <average_value>0.047954</average_value>
      <max_value>0.12</max_value>
      <min_value>0.000706</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Olive</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Olea europaea</name_scientific>
      <ncbi_taxonomy_id>4146</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Pineapple</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Ananas comosus</name_scientific>
      <ncbi_taxonomy_id>4615</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Prickly pear</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Opuntia</name_scientific>
      <ncbi_taxonomy_id>106975</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Red wine</name>
      <food_type>Type 2</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
      <average_value>0.0</average_value>
      <max_value>0.0</max_value>
      <min_value>0.0</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Sweet cherry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Prunus avium</name_scientific>
      <ncbi_taxonomy_id>42229</ncbi_taxonomy_id>
    </food>
    <food>
      <name>White wine</name>
      <food_type>Type 2</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
      <average_value>0.0</average_value>
      <max_value>0.0</max_value>
      <min_value>0.0</min_value>
      <unit>mg/100 g</unit>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>fruit</name>
    </flavor>
    <flavor>
      <name>fruity</name>
    </flavor>
    <flavor>
      <name>grape</name>
    </flavor>
    <flavor>
      <name>juicy</name>
    </flavor>
    <flavor>
      <name>pineapple</name>
    </flavor>
    <flavor>
      <name>rum</name>
    </flavor>
    <flavor>
      <name>sweet</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
    <health_effect>
      <name>Name</name>
      <id>936</id>
      <definition>A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.</definition>
    </health_effect>
  </health_effects>
</compound>
