Showing Compound Card for 2-Ethyl-3-methylpyrazine (CDB005362)

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Record Information
Version1.0
Created at2020-04-27 16:13:04 UTC
Updated at2021-01-04 20:37:40 UTC
CannabisDB IDCDB005362
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethyl-3-methylpyrazine
Description2-Ethyl-3-methylpyrazine, 9CI, also known as FEMA 3155 or filbert pyrazine, 3-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-3-methylpyrazine, 9CI is a moderately basic, colorless to pale yellow clear liquid. 2-Ethyl-3-methylpyrazine, 9CI has a nutty, peanut, musty, corn raw-earthy bready odor and a nutty, peanut, musty, corn, raw oily taste. 2-Ethyl-3-methylpyrazine, 9CI has been detected in filberts, peanuts, shrimp, coffee, cocoa, roasted barley, cooked beef, cereals and cereal products, eggs, fenugreek seed, potato products, tortilla chips and soy products ( Ref:DOI ). This could make 2-ethyl-3-methylpyrazine, 9CI a potential biomarker for the consumption of these foods. 2-Ethyl-3-methylpyrazine is also a constituent of cannabis smoke. It is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-ETHYL-3-methyl pyrazineHMDB
2-Ethyl-3-methyl-pyrazineHMDB
2-Methyl-3-ethylpyrazineHMDB
3-Ethyl-2-methylpyrazineHMDB
FEMA 3155HMDB
Pyrazine, 3-ethyl-2-methylHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.17
Monoisotopic Molecular Weight122.0844
IUPAC Name2-ethyl-3-methylpyrazine
Traditional Namepyrazine, 2-ethyl-3-methyl-
CAS Registry Number15707-23-0
SMILES
CCC1=NC=CN=C1C
InChI Identifier
InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
InChI KeyLNIMMWYNSBZESE-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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Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP1.07Not Available
Predicted Properties
PropertyValueSource
logP1.2ALOGPS
logP0.5ChemAxon
logS-0.17ALOGPS
pKa (Strongest Basic)1.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.55 m³·mol⁻¹ChemAxon
Polarizability13.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00di-9400000000-2a5e48d57dcba4269fd02015-03-01View Spectrum
GC-MS2-Ethyl-3-methylpyrazine, non-derivatized, GC-MS Spectrumsplash10-00ec-9400000000-21ce3f1c275e177e6431Spectrum
GC-MS2-Ethyl-3-methylpyrazine, non-derivatized, GC-MS Spectrumsplash10-00ec-9400000000-21ce3f1c275e177e6431Spectrum
Predicted GC-MS2-Ethyl-3-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05gi-9600000000-166a9ba47509c2ce42cdSpectrum
Predicted GC-MS2-Ethyl-3-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00di-0900000000-9c3e6d0a8c6fa5ded4712020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-00di-0900000000-79572640238a185d12bc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0ab9-0900000000-058e5e23755d8db9b2dc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0a4i-1900000000-5e98506dc168f399ff392020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0a4i-2900000000-3b2d8c4e4042e77ea3642020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0a4i-7900000000-27c3ae9c3dff82f761ab2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-bde72fd64f21c65f898d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-f79c8a91fe510db35c1a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-0a6e9dc60719aed296272016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-fcb3b4203b07372c58aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-2b8f01d57a2cdfea37252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-9b260ce63035e86a06062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-f917b7eaee02fed474b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-6900000000-41a71c3e14975b6c54282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-2c7c328760904b073bcd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-5b91b44a16894f4bae3d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xs-9400000000-7edb3bff5bbab817059f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ku6-9000000000-f9f3309a7d3383c650e02021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0041254
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021162
KNApSAcK IDNot Available
Chemspider ID25551
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27457
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available