<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:31:45 UTC</creation_date>
  <update_date>2026-05-14 18:22:53 UTC</update_date>
  <accession/>
  <common_name>9-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1)</common_name>
  <class>SmallMolecule</class>
  <description>9-Octadecenoic acid (9Z)-, compd. with 2-aminoethanol (1:1) belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C20H41NO3 and an average molecular weight of 343.54 g/mol.

Industrially, the compound is used as an emulsifier. It has been identified in two recorded sources: antennas within electrical and electronic equipment, and vasoprotectives used in healthcare, pharmaceuticals, and veterinary products. Regarding its biological activity, it serves as an activator of Coagulation factor XII (F12). The recorded route of exposure for this compound is intravenous.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Ethanolamine Oleate</synonym>
  </synonyms>
  <chemical_formula>C20H41NO3</chemical_formula>
  <average_molecular_weight>343.5444</average_molecular_weight>
  <monisotopic_moleculate_weight>343.308644183</monisotopic_moleculate_weight>
  <iupac_name>(9Z)-octadec-9-enoic acid; 2-aminoethan-1-ol</iupac_name>
  <traditional_iupac>ethanolamine; oleic acid</traditional_iupac>
  <cas_registry_number>2272-11-9</cas_registry_number>
  <smiles>NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O</smiles>
  <inchi>InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;</inchi>
  <inchikey>KGWDUNBJIMUFAP-KVVVOXFISA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acids and conjugates</sub_class>
    <direct_parent>Long-chain fatty acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Straight chain fatty acids</alternative_parent>
      <alternative_parent>Unsaturated fatty acids</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Long-chain fatty acid</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Straight chain fatty acid</substituent>
      <substituent>Unsaturated fatty acid</substituent>
    </substituents>
    <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>6.78</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.99</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(9Z)-octadec-9-enoic acid; 2-aminoethan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>343.5444</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>343.308644183</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C20H41NO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KGWDUNBJIMUFAP-KVVVOXFISA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>37.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>87.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>37.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>16</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf33c0830&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB06689</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>5282489</pubchem_compound_id>
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  <wikipidia/>
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</compound>
