<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:46 UTC</creation_date>
  <update_date>2019-11-26 03:05:15 UTC</update_date>
  <accession>FDB011673</accession>
  <name>(2E,4E)-2,4-Nonadienal</name>
  <description>(2E,4E)-2,4-Nonadienal is a flavouring and fragrance ingredient. It is found in american cranberry, raw asparagus, peas, wheat bread, Russian cheeses, caviar, raw fatty fish, roast beef, boiled mutton, cooked chicken, roasted filberts, roasted peanuts, soybean, mushrooms and tomatoes. It may also be formed by lipid oxidation in foods such as skimmed milk and edible fats and oils.</description>
  <synonyms>
    <synonym>(2E,4E)-Nonadienal</synonym>
    <synonym>(E,E )-2,4-Nonadienal</synonym>
    <synonym>(E,E)-2,4-Nonadien-1 -al</synonym>
    <synonym>(E,E)-2,4-Nonadienal</synonym>
    <synonym>(E,E)-Nona-2,4-dienal</synonym>
    <synonym>2,4-(E,E)-Nonadienal</synonym>
    <synonym>2,4-trans,trans-Nonadienal</synonym>
    <synonym>Nona-trans-2,trans-4-dienal</synonym>
    <synonym>trans, trans-2,4-Nonadienal</synonym>
    <synonym>trans,trans-2,4-Nonadien-1-al</synonym>
    <synonym>trans,trans-2,4-Nonadienal</synonym>
    <synonym>trans,trans-Nona-2,4-dienal</synonym>
  </synonyms>
  <chemical_formula>C9H14O</chemical_formula>
  <average_molecular_weight>138.2069</average_molecular_weight>
  <monisotopic_moleculate_weight>138.10446507</monisotopic_moleculate_weight>
  <iupac_name>(2Z,4E)-nona-2,4-dienal</iupac_name>
  <traditional_iupac>(2Z,4E)-nona-2,4-dienal</traditional_iupac>
  <cas_registry_number>6750-03-4</cas_registry_number>
  <smiles>CCCC\C=C\C=C/C=O</smiles>
  <inchi>InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-</inchi>
  <inchikey>ZHHYXNZJDGDGPJ-MDAAKZFYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.</description>
    <direct_parent>Medium-chain aldehydes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbonyl compounds</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Enals</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha,beta-unsaturated aldehyde</substituent>
      <substituent>Enal</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Medium-chain aldehyde</substituent>
      <substituent>Organic oxide</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.21e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.62</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(2Z,4E)-nona-2,4-dienal</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>138.2069</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>138.10446507</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCC\C=C\C=C/C=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H14O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>ZHHYXNZJDGDGPJ-MDAAKZFYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>17.07</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>46.16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>16.86</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>5</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>4838</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>4839</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>78828</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>78829</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>78830</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>139287</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>139288</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>139289</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2777315</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2777316</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2777317</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2900721</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2900722</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2900723</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>16555</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>150057</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB31685</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32a7d810&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Blackberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rubus</name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Breakfast cereal</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Cereals and cereal products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <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>Fishes</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Garden onion</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Allium cepa</name_scientific>
      <ncbi_taxonomy_id>4679</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Garden onion (var.)</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Allium cepa var. cepa</name_scientific>
      <ncbi_taxonomy_id>4679</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Green onion</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Green vegetables</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Nuts</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Oat</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Avena sativa</name_scientific>
      <ncbi_taxonomy_id>4498</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Onion-family vegetables</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Pulses</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific></name_scientific>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Red onion</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Tortilla chip</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Welsh onion</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Allium fistulosum</name_scientific>
      <ncbi_taxonomy_id>35875</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>fat</name>
    </flavor>
    <flavor>
      <name>fatty</name>
    </flavor>
    <flavor>
      <name>fishy</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>leaf</name>
    </flavor>
    <flavor>
      <name>nutty</name>
    </flavor>
    <flavor>
      <name>violet</name>
    </flavor>
    <flavor>
      <name>watermelon</name>
    </flavor>
    <flavor>
      <name>wax</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
