<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:13:34 UTC</creation_date>
  <update_date>2019-11-26 03:15:51 UTC</update_date>
  <accession>FDB018202</accession>
  <name>(Z)-1-(1-Ethoxyethoxy)-3-hexene</name>
  <description>Constituent of the volatile components of strawberries and victoria plums. Flavouring ingredient. (Z)-1-(1-Ethoxyethoxy)-3-hexene is found in fruits.</description>
  <synonyms>
    <synonym>(3Z)-1-(1-Ethoxyethoxy)-3-hexene</synonym>
    <synonym>(E)-1-(1-Ethoxyethoxy)-3-hexene</synonym>
    <synonym>(E)-1-(1-Ethoxyethoxy)hex-3-ene</synonym>
    <synonym>(Z)-1-(1-Ethoxyethoxy)hex-3-ene</synonym>
    <synonym>(Z)-1-Ethoxy-1-(3-hexenyloxy)ethane</synonym>
    <synonym>1-(1-Ethoxyethoxy)-(3e)-3-hexene</synonym>
    <synonym>1-(1-Ethoxyethoxy)-(3Z)-3-hexene</synonym>
    <synonym>1-(1-Ethoxyethoxy)-(e)-3-hexene</synonym>
    <synonym>1-(1-Ethoxyethoxy)-(Z)-3-hexene</synonym>
    <synonym>1-(1-Ethoxyethoxy)-3-hexene, (Z)-</synonym>
    <synonym>1-Ethoxy-1-(3-hexenyloxy)-(Z)-ethane</synonym>
    <synonym>1-Ethoxy-1-(3-hexenyloxy)ethane, (Z)-</synonym>
    <synonym>3-Hexene, 1-(1-ethoxyethoxy)-, (3E)-</synonym>
    <synonym>3-Hexene, 1-(1-ethoxyethoxy)-, (3Z)-</synonym>
    <synonym>3-Hexene, 1-(1-ethoxyethoxy)-, (E)-</synonym>
    <synonym>3-Hexene, 1-(1-ethoxyethoxy)-, (Z)-</synonym>
    <synonym>3,5-Dioxa-4-methyl-8-cis-undecene</synonym>
    <synonym>3,5-Dioxa-4-methyl-8-trans-undecene</synonym>
    <synonym>3,5-Dioxa-4-methyl-8-undecene (Z)</synonym>
    <synonym>Acetaldehyde ethyl cis-3-hexenyl acetal</synonym>
    <synonym>Acetaldehyde ethyl cis-3-hexenylacetal</synonym>
    <synonym>Acetaldehyde ethyl trans-3-hexenyl acetal</synonym>
    <synonym>Acetaldehyde, ethyl 3-hexenyl acetal, (Z)-</synonym>
    <synonym>Acetaldehyde, ethyl cis-3-hexenyl acetal</synonym>
    <synonym>cis-3-Hexenyl ethyl acetal</synonym>
    <synonym>Ethane, 1-ethoxy-1-(3-hexenyloxy)-, (Z)-</synonym>
    <synonym>Ethyl (Z)-3-hexenyl acetal</synonym>
    <synonym>Ethyl 3-hexenyl acetal(Z)-acetaldehyde</synonym>
    <synonym>Ethyl cis-3-hexenyl acetal</synonym>
    <synonym>Ethyl Cis-3-hexenyl Acetal Acetaldehyde</synonym>
    <synonym>Ethyl-(cis-3-hexene)yl acetal</synonym>
    <synonym>Leaf acetal</synonym>
    <synonym>Leaf alcohol (ethyl) acetal</synonym>
    <synonym>Leaf alcohol acetal</synonym>
  </synonyms>
  <chemical_formula>C10H20O2</chemical_formula>
  <average_molecular_weight>172.2646</average_molecular_weight>
  <monisotopic_moleculate_weight>172.146329884</monisotopic_moleculate_weight>
  <iupac_name>1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane</iupac_name>
  <traditional_iupac>1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane</traditional_iupac>
  <cas_registry_number>28069-74-1</cas_registry_number>
  <smiles>CCOC(C)OCC\C=C\CC</smiles>
  <inchi>InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+</inchi>
  <inchikey>PAEBAEDUARAOSG-VOTSOKGWSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.</description>
    <direct_parent>Acetals</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Ethers</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acetal</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.09</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.99</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.74e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.63</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>172.2646</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>172.146329884</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCOC(C)OCC\C=C\CC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H20O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>PAEBAEDUARAOSG-VOTSOKGWSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>18.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>52.65</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>21.39</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</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>8027</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>8028</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>19787</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29205</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101989</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>146309</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>310054</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>310055</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>310056</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>354637</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>354638</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>354639</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2318747</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2318748</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2318749</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2617424</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2617425</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2617426</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB38783</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:0x000055ce30113da8&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>earthy</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>leaf</name>
    </flavor>
    <flavor>
      <name>mushroom</name>
    </flavor>
    <flavor>
      <name>natural</name>
    </flavor>
    <flavor>
      <name>violet</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
