<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:39:09 UTC</creation_date>
  <update_date>2026-08-22 20:29:58 UTC</update_date>
  <accession/>
  <common_name>Morpholine, 4-methyl-, 4-oxide</common_name>
  <class>SmallMolecule</class>
  <description>Morpholine, 4-methyl-, 4-oxide belongs to the morpholines, a subclass of oxazinanes within the organic compounds. This organoheterocyclic compound has the chemical formula C5H11NO2 and an average molecular weight of 117.15 g/mol.

In industrial applications, the compound serves as a surfactant (surface active agent), a cleaning agent, and a foamant. It has been identified in 11 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, electric hearing aids, adjustable resistors, and line transmission systems, among others. It is also present in household cleaning and consumer products, specifically within tobacco product cases, pipe accessories, and other smoking requisites. Additionally, the substance is found in drinking water and water supply, as well as in food, cookware, and food processing, specifically regarding the processing of meats. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>4-Methylmorpholine 4-oxide</synonym>
    <synonym>4-methylmorpholine 4-oxide, monohydrate</synonym>
  </synonyms>
  <chemical_formula>C5H11NO2</chemical_formula>
  <average_molecular_weight>117.148</average_molecular_weight>
  <monisotopic_moleculate_weight>117.078978598</monisotopic_moleculate_weight>
  <iupac_name>4-methylmorpholin-4-ium-4-olate</iupac_name>
  <traditional_iupac>N-methylmorpholine N-oxide</traditional_iupac>
  <cas_registry_number>7529-22-8</cas_registry_number>
  <smiles>C[N+]1([O-])CCOCC1</smiles>
  <inchi>InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3</inchi>
  <inchikey>LFTLOKWAGJYHHR-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Oxazinanes</class>
    <sub_class>Morpholines</sub_class>
    <direct_parent>Morpholines</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Dialkyl ethers</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Trialkyl amine oxides</alternative_parent>
      <alternative_parent>Trisubstituted amine oxides and derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Morpholine</substituent>
      <substituent>N-oxide</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Trialkyl amine oxide</substituent>
      <substituent>Trisubstituted n-oxide</substituent>
    </substituents>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>morpholine N-oxide</descriptor>
    </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>-0.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.94e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-1.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>3.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-methylmorpholin-4-ium-4-olate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>117.148</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>117.078978598</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C[N+]1([O-])CCOCC1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H11NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LFTLOKWAGJYHHR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>32.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>31.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>12.08</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</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>
  </predicted_properties>
  <route_of_exposure/>
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  <lethaldose/>
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  <use_source/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>82029</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>74032</chemspider_id>
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</compound>
