<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:01:37 UTC</creation_date>
  <update_date>2026-08-22 20:23:52 UTC</update_date>
  <accession/>
  <common_name>N-Methylmorpholine</common_name>
  <class>SmallMolecule</class>
  <description>N-Methylmorpholine is an organic compound with the formula C5H11NO and an average molecular weight of 101.15 g/mol. N-Methylmorpholine belongs to the morpholines, a subclass of oxazinanes within the organic compounds.

This substance is found in or released from 21 recorded sources. Within the category of electrical and electronic equipment, it is associated with electrodes, electric switches, contacts, conductors or conductive bodies characterised by the conductive materials, and adjustable resistors, among four others. In the context of food, food processing and cookware, it is linked to food contact materials, food preservation, processing meats, processing fish, and fermentation processes for beer. It is also present in household cleaning and consumer products, specifically soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps. Additionally, N-Methylmorpholine is found in drinking water and water supply, as well as in household items such as key rings and building and construction materials like ladders. Recorded exposure routes for this compound include touch, oral, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>4-Methylmorpholine</synonym>
    <synonym>4-methylmorpholine</synonym>
  </synonyms>
  <chemical_formula>C5H11NO</chemical_formula>
  <average_molecular_weight>101.149</average_molecular_weight>
  <monisotopic_moleculate_weight>101.084063978</monisotopic_moleculate_weight>
  <iupac_name>4-methylmorpholine</iupac_name>
  <traditional_iupac>N-methylmorpholine</traditional_iupac>
  <cas_registry_number>109-02-4</cas_registry_number>
  <smiles>CN1CCOCC1</smiles>
  <inchi>InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3</inchi>
  <inchikey>SJRJJKPEHAURKC-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>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Amine</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Morpholine</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic heteromonocyclic 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>-0.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.14</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.87</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.55e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.028</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>7.51</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-methylmorpholine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>101.149</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>101.084063978</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN1CCOCC1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H11NO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>SJRJJKPEHAURKC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>12.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>29.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.45</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>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/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7972</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7684</chemspider_id>
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</compound>
