<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:20 UTC</creation_date>
  <update_date>2019-11-26 03:10:18 UTC</update_date>
  <accession>FDB014542</accession>
  <name>(E)-4,8-Dimethyl-1,3,7-nonatriene</name>
  <description>Constituent of essential oil of Elettaria cardamomum (cardamom). (E)-4,8-Dimethyl-1,3,7-nonatriene is found in cardamom, herbs and spices, and rose hip.</description>
  <synonyms>
    <synonym>(3E)-4,8-dimethyl-1,3,7-nonatriene</synonym>
    <synonym>(E)-4,8-Dimethylnona-1, 3, 7-triene</synonym>
    <synonym>4,8-dimethyl-1,3(E),7-nonatriene</synonym>
    <synonym>DMNT</synonym>
  </synonyms>
  <chemical_formula>C11H18</chemical_formula>
  <average_molecular_weight>150.2606</average_molecular_weight>
  <monisotopic_moleculate_weight>150.140850576</monisotopic_moleculate_weight>
  <iupac_name>(3E)-4,8-dimethylnona-1,3,7-triene</iupac_name>
  <traditional_iupac>(3E)-4,8-dimethylnona-1,3,7-triene</traditional_iupac>
  <cas_registry_number>19945-61-0</cas_registry_number>
  <smiles>CC(C)=CCC\C(C)=C\C=C</smiles>
  <inchi>InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+</inchi>
  <inchikey>LUKZREJJLWEWQM-YRNVUSSQSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.</description>
    <direct_parent>Acyclic monoterpenoids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Monoterpenoids</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkatrienes</alternative_parent>
      <alternative_parent>Branched unsaturated hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acyclic monoterpenoid</substituent>
      <substituent>Acyclic olefin</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkatriene</substituent>
      <substituent>Branched unsaturated hydrocarbon</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Olefin</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Hydrocarbons</external_descriptor>
      <external_descriptor>alkatriene</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.65</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.34</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.86e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.92</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(3E)-4,8-dimethylnona-1,3,7-triene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>150.2606</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>150.140850576</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)=CCC\C(C)=C\C=C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C11H18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>LUKZREJJLWEWQM-YRNVUSSQSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>54.05</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>19.99</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</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::CMs</type>
      <spectrum_id>19114</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>166413</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>74766</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>74767</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>74768</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134244</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134245</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134246</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2443237</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2443238</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2443239</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2519873</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2519874</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2519875</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB35792</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:0x000055ce31698b38&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Cardamom</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Elettaria cardamomum</name_scientific>
      <ncbi_taxonomy_id>105181</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Herbs and Spices</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Rose hip</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rosa</name_scientific>
      <ncbi_taxonomy_id>3764</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
