<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:01 UTC</creation_date>
  <update_date>2025-11-18 23:08:55 UTC</update_date>
  <accession>FDB008296</accession>
  <name>1,1-Diethoxyethane</name>
  <description>Flavouring ingredient used in fruit, rum and whisky flavours. 1,1-Diethoxyethane is found in garden onion.</description>
  <synonyms>
    <synonym>1, 1-Diaethoxy-aethan(GERMAN)</synonym>
    <synonym>1, 1-Diethoxyethane</synonym>
    <synonym>1,1-Diaethoxy-aethan</synonym>
    <synonym>1,1-Diethoxy-ethaan</synonym>
    <synonym>1,1-Diethoxy-ethane</synonym>
    <synonym>1,1-Diethoxyacetal</synonym>
    <synonym>1,1-Dietossietano</synonym>
    <synonym>Acetaal</synonym>
    <synonym>Acetal</synonym>
    <synonym>Acetal (acetaldehyde diethyl acetal)</synonym>
    <synonym>Acetal (van)</synonym>
    <synonym>Acetal [UN1088] [Flammable liquid]</synonym>
    <synonym>Acetal diethylique</synonym>
    <synonym>Acetal homopolymer resin</synonym>
    <synonym>Acetal resin</synonym>
    <synonym>Acetaldehyde diethyl acetal</synonym>
    <synonym>Acetaldehyde ethyl acetal</synonym>
    <synonym>Acetaldehyde, diethyl acetal</synonym>
    <synonym>Acetale</synonym>
    <synonym>Aceton NS</synonym>
    <synonym>Acetron GP</synonym>
    <synonym>AT-20GF</synonym>
    <synonym>Cadco acetal</synonym>
    <synonym>Capsicum annuum l</synonym>
    <synonym>CH3CH(OC2H5)2</synonym>
    <synonym>Delrin 100</synonym>
    <synonym>Delrin 100AF, 500AF</synonym>
    <synonym>Delrin 100ST</synonym>
    <synonym>Delrin 107</synonym>
    <synonym>Delrin 150SA</synonym>
    <synonym>Delrin 500</synonym>
    <synonym>Delrin 500T</synonym>
    <synonym>Delrin 507</synonym>
    <synonym>Delrin 550SA</synonym>
    <synonym>Delrin 570</synonym>
    <synonym>Delrin 900</synonym>
    <synonym>Delrin af blend</synonym>
    <synonym>Diaethylacetal</synonym>
    <synonym>Diaethylacetal(german)</synonym>
    <synonym>Diethoxy-1,1-ethane</synonym>
    <synonym>Diethoxy-ethane</synonym>
    <synonym>Diethyl acetal</synonym>
    <synonym>Diethylacetal</synonym>
    <synonym>Electrafil J-80/CF/10/TF/10</synonym>
    <synonym>Ethane, 1,1-diethoxy-</synonym>
    <synonym>Ethane, 1,1-diethoxy-, homopolymer</synonym>
    <synonym>Ethane, diethoxy-</synonym>
    <synonym>Ethylidene diethyl ether</synonym>
    <synonym>Ethylidenediethyl ether</synonym>
    <synonym>Ethylidine diethyl ether</synonym>
    <synonym>FEMA 2002</synonym>
    <synonym>Polyacetal</synonym>
    <synonym>Thermocomp KB-1008</synonym>
  </synonyms>
  <chemical_formula>C6H14O2</chemical_formula>
  <average_molecular_weight>118.1742</average_molecular_weight>
  <monisotopic_moleculate_weight>118.099379692</monisotopic_moleculate_weight>
  <iupac_name>1,1-diethoxyethane</iupac_name>
  <traditional_iupac>1,1-diethoxyethane</traditional_iupac>
  <cas_registry_number>105-57-7</cas_registry_number>
  <smiles>CCOC(C)OCC</smiles>
  <inchi>InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3</inchi>
  <inchikey>DHKHKXVYLBGOIT-UHFFFAOYSA-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>Liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.19</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.64</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.74e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>-100 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.13</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,1-diethoxyethane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>118.1742</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>118.099379692</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCOC(C)OCC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6H14O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>DHKHKXVYLBGOIT-UHFFFAOYSA-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>33.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>14.11</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</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>4788</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>106851</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>106852</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>106853</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>173691</spectrum_id>
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      <type>Specdb::MsMs</type>
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      <type>Specdb::MsMs</type>
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      <type>Specdb::MsMs</type>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2407591</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>2531403</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>2531404</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2531405</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::CMs</type>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>159729</spectrum_id>
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  </spectra>
  <hmdb_id>HMDB31644</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
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    <reference>#&lt;Reference:0x000055ce2ecbd980&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ecbd6d8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ecbd3e0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ecbd188&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ecbcf08&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ecbcd00&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ecbca80&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ecbc7d8&gt;</reference>
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    <reference>#&lt;Reference:0x000055ce2ed3a778&gt;</reference>
    <reference>#&lt;Reference:0x000055ce2ed3a278&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>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>Grape wine</name>
      <food_type>Type 2</food_type>
      <category>specific</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>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>
  </foods>
  <flavors>
    <flavor>
      <name>cream</name>
    </flavor>
    <flavor>
      <name>earthy</name>
    </flavor>
    <flavor>
      <name>ether</name>
    </flavor>
    <flavor>
      <name>fruit</name>
    </flavor>
    <flavor>
      <name>green</name>
    </flavor>
    <flavor>
      <name>honey</name>
    </flavor>
    <flavor>
      <name>nut</name>
    </flavor>
    <flavor>
      <name>sweet</name>
    </flavor>
    <flavor>
      <name>tart</name>
    </flavor>
    <flavor>
      <name>vegetable</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
