<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:02 UTC</creation_date>
  <update_date>2015-07-20 22:48:07 UTC</update_date>
  <accession>FDB012202</accession>
  <name>2-Diethylaminoethanol</name>
  <description>Boiler water additive</description>
  <synonyms>
    <synonym>-diethylamino</synonym>
    <synonym>(2-Hydroxyethyl)diethylamine</synonym>
    <synonym>(diethylamino)ethanol</synonym>
    <synonym>&amp;beta;-(diethylamino)ethanol</synonym>
    <synonym>&amp;beta;-(diethylamino)ethyl alcohol</synonym>
    <synonym>&amp;beta;-hydroxytriethylamine</synonym>
    <synonym>2-(Diethylamino)-ethanol</synonym>
    <synonym>2-(Diethylamino)ethanol</synonym>
    <synonym>2-(Diethylamino)ethyl alcohol</synonym>
    <synonym>2-(N,N-Diethylamino)ethanol</synonym>
    <synonym>2-Diethylamino</synonym>
    <synonym>2-diethylamino-ethanol</synonym>
    <synonym>2-Diethylaminoethanol [UN2686] [Corrosive]</synonym>
    <synonym>2-Diethylaminoethanol, 9CI</synonym>
    <synonym>2-Hydroxytriethylamine</synonym>
    <synonym>2-N-(Diethylamino)ethanol</synonym>
    <synonym>2-N-Diethylaminoethanol</synonym>
    <synonym>b-(Diethylamino)ethyl alcohol</synonym>
    <synonym>b-Hydroxytriethylamine</synonym>
    <synonym>beta-(Diethylamino)ethanol</synonym>
    <synonym>Beta-(diethylamino)ethyl alcohol</synonym>
    <synonym>Beta-diethylaminoethanol</synonym>
    <synonym>Beta-diethylaminoethyl alcohol</synonym>
    <synonym>Beta-hydroxytriethylamine</synonym>
    <synonym>DEAE</synonym>
    <synonym>Dehydasal</synonym>
    <synonym>Diaethylaminoaethanol</synonym>
    <synonym>Diaethylaminoaethanol(german)</synonym>
    <synonym>Diethyl(2-hydroxyethyl)amine</synonym>
    <synonym>Diethylamino ethanol</synonym>
    <synonym>Diethylaminoethanol</synonym>
    <synonym>Diethylethanolamine</synonym>
    <synonym>Diethylmonoethanolamine</synonym>
    <synonym>Ethanol, 2-(diethylamino)-</synonym>
    <synonym>ETHANOL,2-DIETHYLAMINO</synonym>
    <synonym>N-(diethylamino)ethanol</synonym>
    <synonym>N-diethylaminoethanol</synonym>
    <synonym>N, n-diethylethanolamine</synonym>
    <synonym>N,N-Diethyl-2-aminoethanol</synonym>
    <synonym>N,N-Diethyl-2-hydroxyethylamine</synonym>
    <synonym>N,n-diethyl-n-(&amp;beta;-hydroxyethyl)amine</synonym>
    <synonym>N,n-diethyl-n-(beta-hydroxyethyl)amine</synonym>
    <synonym>N,n-diethylaminoethanol</synonym>
    <synonym>N,n-diethylethanolamine</synonym>
    <synonym>N,n-diethylmonoethanolamine</synonym>
    <synonym>Pennad 150</synonym>
    <synonym>Perdilaton</synonym>
    <synonym>β-(diethylamino)ethyl alcohol</synonym>
    <synonym>β-hydroxytriethylamine</synonym>
  </synonyms>
  <chemical_formula>C6H15NO</chemical_formula>
  <average_molecular_weight>117.1894</average_molecular_weight>
  <monisotopic_moleculate_weight>117.115364107</monisotopic_moleculate_weight>
  <iupac_name>2-(diethylamino)ethan-1-ol</iupac_name>
  <traditional_iupac>DEAE</traditional_iupac>
  <cas_registry_number>100-37-8</cas_registry_number>
  <smiles>CCN(CC)CCO</smiles>
  <inchi>InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3</inchi>
  <inchikey>BFSVOASYOCHEOV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.</description>
    <direct_parent>1,2-aminoalcohols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Amines</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,2-aminoalcohol</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>ethanolamines</external_descriptor>
      <external_descriptor>tertiary amino compound</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.56</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.75</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.65e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.21</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>15.59</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>9.55</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-(diethylamino)ethan-1-ol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>117.1894</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>117.115364107</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCN(CC)CCO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6H15NO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>BFSVOASYOCHEOV-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>23.47</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>35.78</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>14.46</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>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
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      <spectrum_id>6386</spectrum_id>
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    <spectrum>
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      <spectrum_id>43613</spectrum_id>
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  </spectra>
  <hmdb_id>HMDB33971</hmdb_id>
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  <kegg_id/>
  <chebi_id>52153</chebi_id>
  <biocyc_id/>
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  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
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    <reference>#&lt;Reference:0x000055ce32fca7a0&gt;</reference>
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  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
