<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:57:04 UTC</creation_date>
  <update_date>2026-08-24 18:13:05 UTC</update_date>
  <accession/>
  <common_name>Ethanol, 2,2'-(butylimino)bis-</common_name>
  <class>SmallMolecule</class>
  <description>Ethanol, 2,2'-(butylimino)bis- is an organic nitrogen compound with the formula C8H19NO2 and an average molecular weight of 161.25 g/mol. Ethanol, 2,2'-(butylimino)bis- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. In industrial applications, this compound serves as a pH regulating agent.

The substance is found in or released from nine recorded sources. These include food contact materials used in food, food processing, and cookware. Within the category of household cleaning and consumer products, it is associated with soap detergents, bleaching agents, and perfumes within detergents and soaps. Additionally, it is found in electrical and electronic equipment, specifically in line transmission systems, hybrid capacitors, fixed capacitors and their manufacture, electrodes, and conductors or conductive bodies characterised by the conductive materials. Recorded routes of exposure for ethanol, 2,2'-(butylimino)bis- include oral ingestion, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-[butyl(2-hydroxyethyl)amino]ethan-1-ol</synonym>
    <synonym>N-Butyldiethanolamine</synonym>
  </synonyms>
  <chemical_formula>C8H19NO2</chemical_formula>
  <average_molecular_weight>161.245</average_molecular_weight>
  <monisotopic_moleculate_weight>161.141578856</monisotopic_moleculate_weight>
  <iupac_name>2-[butyl(2-hydroxyethyl)amino]ethan-1-ol</iupac_name>
  <traditional_iupac>ethanol, 2,2'-(butylimino)bis-</traditional_iupac>
  <cas_registry_number>102-79-4</cas_registry_number>
  <smiles>CCCCN(CCO)CCO</smiles>
  <inchi>InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3</inchi>
  <inchikey>GVNHOISKXMSMPX-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Amines</sub_class>
    <direct_parent>1,2-aminoalcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternate_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>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.44</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.84e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>15.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-[butyl(2-hydroxyethyl)amino]ethan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>161.245</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>161.141578856</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCN(CCO)CCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H19NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GVNHOISKXMSMPX-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>43.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>46.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>19.33</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7225f49f68&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7620</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7338</chemspider_id>
  <kegg_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
