Record Information
Version1.0
Creation date2010-04-08 22:06:14 UTC
Update date2018-01-25 19:32:29 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
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
DescriptionThis compound belongs to the class of organic compounds known as pyrazines. These 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
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9700000000-924f055509527aa3bc45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-8264a07177ddb0803f15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-df4812140c44b4b20e52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-2c6410e41208f0109cb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-58c9e39220879bdb92acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-6031d1dfbb90c1a9d787View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9100000000-1d9b3286d098a93c955dView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
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).