Showing Compound Card for 2-Ethyl-6-methylpyrazine (CDB005363)

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Record Information
Version1.0
Created at2020-04-27 16:13:09 UTC
Updated at2021-01-04 20:37:40 UTC
CannabisDB IDCDB005363
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethyl-6-methylpyrazine
Description2-Ethyl-6-methylpyrazine, also known as FEMA 3919 or pyrazine, 6-ethyl-2-methyl, 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. 2-Ethyl-6-methylpyrazine is a moderately basic, colorless to pale yellow clear liquid. 2-Ethyl-6-methylpyrazine has a roasted potato odor and a roasted-hazelnut nutty taste. It has been detected in barley, cocoa butter, coffee, roasted peanuts, and tea leaf ( Ref:DOI ). This could make 2-ethyl-6-methylpyrazine a potential biomarker for the consumption of these foods. 2-Ethyl-6-methylpyrazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,6-MethylethylpyrazineHMDB
2-Ethyl-6-methyl-pyrazineHMDB
2-Methyl-6-ethylpyrazineHMDB
FEMA 3919HMDB
Pyrazine, 6-ethyl-2-methylHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.17
Monoisotopic Molecular Weight122.0844
IUPAC Name2-ethyl-6-methylpyrazine
Traditional Name2-ethyl-6-methylpyrazine
CAS Registry Number13925-03-6
SMILES
CCC1=NC(C)=CN=C1
InChI Identifier
InChI=1S/C7H10N2/c1-3-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3
InChI KeyRAFHQTNQEZECFL-UHFFFAOYSA-N
Chemical Taxonomy
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:

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Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-6-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-9700000000-924f055509527aa3bc45Spectrum
Predicted GC-MS2-Ethyl-6-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl-6-methylpyrazine, 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
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0041569
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004438
KNApSAcK IDC00052633
Chemspider ID24534
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26332
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available