<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:57 UTC</creation_date>
  <update_date>2019-11-26 03:06:02 UTC</update_date>
  <accession>FDB012040</accession>
  <name>Violet-leaf aldehyde</name>
  <description>Violet-leaf aldehyde is a constituent of cherry, melon, peas, cooked potato, wheat bread, other breads, milk, lean and fatty fish, black tea, oyster, clam and other foods. It is the primary odourant in cucumbers. Present in cucumber juice. Flavouring agent.</description>
  <synonyms>
    <synonym>(2E,6Z)-2,6-Nonadienal</synonym>
    <synonym>(2E,6Z)-Nona-2,6-dien-1-al</synonym>
    <synonym>(2E,6Z)-nona-2,6-dienal</synonym>
    <synonym>(2E,6Z)-Nonadienal</synonym>
    <synonym>(E,Z)-2,6-nonadienal</synonym>
    <synonym>(E,Z)-nona-2,6-dienal</synonym>
    <synonym>(E)-2,(Z)-6-nonadienal</synonym>
    <synonym>2-(trans)-6-(cis)-Nonadienal</synonym>
    <synonym>2-trans-6-cis-Nonadien-1-al</synonym>
    <synonym>2-trans-6-cis-Nonadienal</synonym>
    <synonym>2,6-(E,Z)-Nonadienal</synonym>
    <synonym>2,6-Nonadienal, (2E,6Z)-</synonym>
    <synonym>2,6-Nonadienal, (E,Z)-</synonym>
    <synonym>2,6-Nonadienal, trans,cis-</synonym>
    <synonym>Cucumber aldehyde</synonym>
    <synonym>FEMA 3377</synonym>
    <synonym>nona-2-trans-6-cis-dienal</synonym>
    <synonym>Nona-2,6-dienal</synonym>
    <synonym>Nona-2,6(E,Z)-dienal</synonym>
    <synonym>Nona-2(E),6(Z)-dienal</synonym>
    <synonym>nona-2t,6c-dienal</synonym>
    <synonym>nona-trans-2,cis-6-dienal</synonym>
    <synonym>nonadien-(2t.6c)-al-(1)</synonym>
    <synonym>Nonadien-2(trans)-6-(cis)-al</synonym>
    <synonym>t2,c6-nonadienal</synonym>
    <synonym>trans-2-cis-6-Nonadienal</synonym>
    <synonym>trans-2,cis-6-Nonadienal</synonym>
    <synonym>trans,cis-2,6-Nonadien-1-al</synonym>
    <synonym>trans,cis-2,6-Nonadienal</synonym>
    <synonym>Violet leaf aldehyde</synonym>
    <synonym>Violet-leaf aldehyde</synonym>
    <synonym>Z)-2,6-nonadienal</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>(2E,6Z)-nona-2,6-dienal</iupac_name>
  <traditional_iupac>(E,Z)-2,6-nonadienal</traditional_iupac>
  <cas_registry_number>557-48-2</cas_registry_number>
  <smiles>CC\C=C/CC\C=C\C=O</smiles>
  <inchi>InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+</inchi>
  <inchikey>HZYHMHHBBBSGHB-ODYTWBPASA-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_descriptor>Fatty aldehydes</external_descriptor>
      <external_descriptor>enal</external_descriptor>
      <external_descriptor>trans-2,3-unsaturated fatty aldehyde</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.13</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.22e-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>-4.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(2E,6Z)-nona-2,6-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>CC\C=C/CC\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/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>HZYHMHHBBBSGHB-ODYTWBPASA-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>16.82</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::MsMs</type>
      <spectrum_id>60111</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>60112</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>60113</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>116382</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>116383</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>116384</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2327331</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2327332</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2327333</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2634425</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2634426</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2634427</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>1693</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>21290</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>153700</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6313</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6314</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB33857</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:0x000055ce31a2d910&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Black tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <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>Cucumber</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Cucumis sativus</name_scientific>
      <ncbi_taxonomy_id>3659</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>Green tea</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>Herbal tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Milk and milk products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Mollusks</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id>6447</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Muskmelon</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Cucumis melo</name_scientific>
      <ncbi_taxonomy_id>3656</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Potato</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Solanum tuberosum</name_scientific>
      <ncbi_taxonomy_id>4113</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 tea</name>
      <food_type>Type 1</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Red wine</name>
      <food_type>Type 2</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
      <average_value>0.63063</average_value>
      <max_value>1.26</max_value>
      <min_value>0.00126</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Tea</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Camellia sinensis</name_scientific>
      <ncbi_taxonomy_id>4442</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Watermelon</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Citrullus lanatus</name_scientific>
      <ncbi_taxonomy_id>3654</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>cucumber</name>
    </flavor>
    <flavor>
      <name>dry</name>
    </flavor>
    <flavor>
      <name>fatty</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>leaf</name>
    </flavor>
    <flavor>
      <name>violet</name>
    </flavor>
    <flavor>
      <name>wax</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
