Record Information
Version1.0
Creation date2010-04-08 22:14:37 UTC
Update date2019-11-26 03:17:55 UTC
Primary IDFDB019840
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methoxy-6-methylpyrazine
Description2-Methoxy-6-methylpyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-Methoxy-6-methylpyrazine is an almond, hazelnut, and peanut tasting compound. 2-Methoxy-6-methylpyrazine has been detected, but not quantified in, alcoholic beverages. This could make 2-methoxy-6-methylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxy-6-methylpyrazine.
CAS Number2882-21-5
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-6-methoxypyrazineHMDB
Pyrazine, 2-methyl-6-methoxyHMDB
2-Methoxy-6-methylpyrazinedb_source
Predicted Properties
PropertyValueSource
Water Solubility229 g/LALOGPS
logP1.09ALOGPS
logP0.11ChemAxon
logS0.27ALOGPS
pKa (Strongest Basic)0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.11 m³·mol⁻¹ChemAxon
Polarizability12.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H8N2O
IUPAC name2-methoxy-6-methylpyrazine
InChI IdentifierInChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3
InChI KeyMYDVJLOKNIAHPH-UHFFFAOYSA-N
Isomeric SMILESCOC1=CN=CC(C)=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:

Biological role:

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 PointBp45 80°DFC
Experimental Water SolubilityNot Available
Experimental logP1.29YAMAGAMI,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-6-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fu-9500000000-17b505ecbf6fd94603ebSpectrum
Predicted GC-MS2-Methoxy-6-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4900000000-9dfc37202b057c070da3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-46e504ec0586b902de02Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-5a4c661e8c52bd7851c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-ffd20e9ed08b8eef214eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-a595858c8d12603f46ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-7cdf8a45b56c124b49b1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-74a203daa540433dea5cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9300000000-d1001d22ae9b4b96d848Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-79cb31d891fd75435a4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-738ad45a0252ac33e743Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-4900000000-413b9ed6af57237ac466Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9000000000-0c9bd1dcc63bf18c6188Spectrum
NMRNot Available
ChemSpider ID453930
ChEMBL IDCHEMBL93500
KEGG Compound IDNot Available
Pubchem Compound ID520395
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40143
CRC / DFC (Dictionary of Food Compounds) IDNDX61-J:MCY48-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1464141
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
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hazelnut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peanut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference