Back to Compounds

Showing Compound 6-Methyl-2-ethyl-pyrazine (FDB004438)

Record Information
Version1.0
Creation date2010-04-08 22:06:14 UTC
Update date2025-11-18 22:56:18 UTC
Primary IDFDB004438
Secondary Accession Numbers
  • FDB021559
Chemical Information
FooDB Name6-Methyl-2-ethyl-pyrazine
Description2-ethyl-6-methylpyrazine is a member of the class of compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2-ethyl-6-methylpyrazine is soluble (in water) and a moderately basic compound (based on its pKa). 2-ethyl-6-methylpyrazine is a potato and roasted tasting compound and can be found in a number of food items such as tea, cereals and cereal products, nuts, and coffee and coffee products, which makes 2-ethyl-6-methylpyrazine a potential biomarker for the consumption of these food products.
CAS Number13925-03-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,6-MethylethylpyrazineHMDB
2-Ethyl-6-methyl-pyrazineHMDB
2-Methyl-6-ethylpyrazineHMDB
FEMA 3919HMDB
Pyrazine, 6-ethyl-2-methylHMDB
Predicted Properties
PropertyValueSource
Water Solubility76.2 g/LALOGPS
logP1.18ALOGPS
logP0.5ChemAxon
logS-0.21ALOGPS
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.55 m³·mol⁻¹ChemAxon
Polarizability13.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10N2
IUPAC name2-ethyl-6-methylpyrazine
InChI IdentifierInChI=1S/C7H10N2/c1-3-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3
InChI KeyRAFHQTNQEZECFL-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=CN=C1
Average Molecular Weight122.171
Monoisotopic Molecular Weight122.08439833
Classification
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
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-MS6-Methyl-2-ethyl-pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-9700000000-924f055509527aa3bc45Spectrum
Predicted GC-MS6-Methyl-2-ethyl-pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6-Methyl-2-ethyl-pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-8264a07177ddb0803f152016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-df4812140c44b4b20e522016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-2c6410e41208f0109cb82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-58c9e39220879bdb92ac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-6031d1dfbb90c1a9d7872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9100000000-1d9b3286d098a93c955d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-4ed9adfb21405327dae02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ed-9200000000-b137dd23c56cd5552d9a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-7066cbd0864ca869961c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-f917b7eaee02fed474b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fkc-7900000000-f4b42f514f608ac31cd62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-50c34744af541f9754012021-09-22View Spectrum
NMRNot Available
ChemSpider ID24534
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID26332
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0041569
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID6-METHYL-2-ETHYL-PYRAZINE
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).