<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:14:13 UTC</creation_date>
  <update_date>2026-08-23 16:58:51 UTC</update_date>
  <accession/>
  <common_name>(2 OR 5 OR 6)-METHOXY-3-METHYLPYRAZINE (MIXTURE OF ISOMERS)</common_name>
  <class>SmallMolecule</class>
  <description>(2 OR 5 OR 6)-METHOXY-3-METHYLPYRAZINE (MIXTURE OF ISOMERS) belongs to the pyrazines, a subclass of diazines within the organic compounds. This organoheterocyclic compound has the formula C7H10N2O and an average molecular weight of 138.17 g/mol.

In industrial contexts, it is utilized as a nutrient and a flavouring agent. The compound is found in or released from two recorded sources: cigar cigarettes, categorized under household cleaning and consumer products, and the preparation of wine or sparkling wine, categorized under food, food processing and cookware.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>3-Ethyl-2-methoxypyrazine</synonym>
  </synonyms>
  <chemical_formula>C7H10N2O</chemical_formula>
  <average_molecular_weight>138.1671</average_molecular_weight>
  <monisotopic_moleculate_weight>138.079312952</monisotopic_moleculate_weight>
  <iupac_name>2-ethyl-3-methoxypyrazine</iupac_name>
  <traditional_iupac>2-ethyl-3-methoxypyrazine</traditional_iupac>
  <cas_registry_number>977044-49-7</cas_registry_number>
  <smiles>CCC1=C(OC)N=CC=N1</smiles>
  <inchi>InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3</inchi>
  <inchikey>DPCILIMHENXHQX-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <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>1.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.64</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.23e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.81</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>1.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-ethyl-3-methoxypyrazine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>138.1671</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>138.079312952</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC1=C(OC)N=CC=N1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H10N2O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DPCILIMHENXHQX-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>35.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>37.74</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.51</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</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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  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226d7d490&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>33135</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>30627</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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</compound>
