Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2019-11-26 03:02:44 UTC
Primary IDFDB008536
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methoxy-3-methylpyrazine
Description2-Methoxy-3-methylpyrazine, also known as pyrazine, 2-methyl-3-methoxy, belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-Methoxy-3-methylpyrazine is a moderately basic compound (based on its pKa). 2-Methoxy-3-methylpyrazine has been detected, but not quantified in, burdocks and fenugreeks. This could make 2-methoxy-3-methylpyrazine a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
MethoxymethylpyrazineHMDB
Pyrazine, 2-methyl-3-methoxyHMDB
2-Methoxy-3-methylpyrazinedb_source
Predicted Properties
PropertyValueSource
Water Solubility213 g/LALOGPS
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
Chemical FormulaC6H8N2O
IUPAC name2-methoxy-3-methylpyrazine
InChI IdentifierInChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChI KeyVKJIAEQRKBQLLA-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(C)N=CC=N1
Average Molecular Weight124.1405
Monoisotopic Molecular Weight124.063662888
Classification
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:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.05%; H 6.50%; N 22.57%; O 12.89%DFC
Melting PointNot Available
Boiling PointBp60 87°DFC
Experimental Water SolubilityNot Available
Experimental logP1.24YAMAGAMI,C ET AL. (1991)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methoxy-3-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9500000000-34dec9f00a47cd6adbc7Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-aad109e07d5cf94af3cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-bac0a547b92218f9e4b8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-539c30af84a7bf2d10b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1e088bb054380e2a4f5bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-ddf5a78cfd9b307ca8f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9000000000-01df35c8d916c19f85edSpectrum
NMRNot Available
ChemSpider ID16906
ChEMBL IDCHEMBL329881
KEGG Compound IDNot Available
Pubchem Compound ID17898
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31852
CRC / DFC (Dictionary of Food Compounds) IDNDX62-K:DNB40-I
EAFUS IDNot Available
Dr. Duke ID2-METHOXY-3-METHYLPYRAZINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).