Showing Compound Card for 2-Methoxy-3-Methylpyrazine (CDB005668)

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Record Information
Version1.0
Created at2020-04-27 16:43:45 UTC
Updated at2021-01-04 18:49:07 UTC
CannabisDB IDCDB005668
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methoxy-3-Methylpyrazine
Description2-Methoxy-3-methylpyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. Pyrazine is a six-member aromatic heterocycle which consists of four nitrogen atoms and two nitrogen atoms. 2-Methoxy-3-methylpyrazine is also classified as an alkyl-2-methoxypyrazine and is a methylated derivative of 2-methoxypyrazine in which the methyl substituent positioning at C-3 of the pyrazine ring. 2-Methoxy-3-methylpyrazine exists as a clear, yellowish liquid that has a roasted almond, hazelnut or peanut odor and a nutty, green taste. It is used as a flavor additive and a perfuming agent. It is detectable in wood smoke. 2-Methoxy-3-methylpyrazine is a constituent of cannabis smoke ( Ref:DOI ) and is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
MethoxymethylpyrazineHMDB
Pyrazine, 2-methyl-3-methoxyHMDB
Chemical FormulaC6H8N2O
Average Molecular Weight124.14
Monoisotopic Molecular Weight124.0637
IUPAC Name2-methoxy-3-methylpyrazine
Traditional Namepyrazine, 2-methoxy-3-methyl-
CAS Registry NumberNot Available
SMILES
COC1=NC=CN=C1C
InChI Identifier
InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChI KeyVKJIAEQRKBQLLA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentMethoxypyrazines
Alternative Parents
Substituents
  • Methoxypyrazine
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

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Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP1.24Not Available
Predicted Properties
PropertyValueSource
logP1.09ALOGPS
logP0.11ChemAxon
logS0.24ALOGPS
pKa (Strongest Basic)1.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.11 m³·mol⁻¹ChemAxon
Polarizability12.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methoxy-3-Methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9500000000-34dec9f00a47cd6adbc7Spectrum
Predicted GC-MS2-Methoxy-3-Methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methoxy-3-Methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-aad109e07d5cf94af3cb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-bac0a547b92218f9e4b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-539c30af84a7bf2d10b02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1e088bb054380e2a4f5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-ddf5a78cfd9b307ca8f62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9000000000-01df35c8d916c19f85ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-91e201add7488b50382a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9500000000-221a0f6d956c28a372122021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-503a43cbf499ac3566ed2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-9a311fbd9156db5eb0a42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9800000000-f74af4faf3ef91d117df2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-9000000000-2a12c08e10de41fbf96e2021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031852
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008536
KNApSAcK IDNot Available
Chemspider ID16906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17898
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available