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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:55:32 UTC
Update Date2022-03-07 02:56:56 UTC
HMDB IDHMDB0041254
Secondary Accession Numbers
  • HMDB41254
Metabolite Identification
Common Name2-Ethyl-3-methylpyrazine, 9CI
Description2-Ethyl-3-methylpyrazine, 9CI 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 bread, corn, and earthy tasting compound. 2-Ethyl-3-methylpyrazine, 9CI has been detected, but not quantified in, several different foods, such as cereals and cereal products, potatos (Solanum tuberosum), eggs, tortilla chip, and fenugreeks (Trigonella foenum-graecum). This could make 2-ethyl-3-methylpyrazine, 9CI a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-3-methylpyrazine, 9CI.
Structure
Data?1563863642
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 Weight122.1677
Monoisotopic Molecular Weight122.08439833
IUPAC Name2-ethyl-3-methylpyrazine
Traditional Namepyrazine, 2-ethyl-3-methyl-
CAS Registry Number15707-23-0
SMILES
CCC1=C(C)N=CC=N1
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

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point57.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility12020 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.07Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility81.7 g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.3931661259
DarkChem[M-H]-122.7431661259
DeepCCS[M+H]+126.85530932474
DeepCCS[M-H]-123.43330932474
DeepCCS[M-2H]-160.42530932474
DeepCCS[M+Na]+135.45730932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-131.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-3-methylpyrazine, 9CICCC1=C(C)N=CC=N11401.8Standard polar33892256
2-Ethyl-3-methylpyrazine, 9CICCC1=C(C)N=CC=N1955.5Standard non polar33892256
2-Ethyl-3-methylpyrazine, 9CICCC1=C(C)N=CC=N11012.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI EI-B (Non-derivatized)splash10-00ec-9400000000-21ce3f1c275e177e64312017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI EI-B (Non-derivatized)splash10-00ec-9400000000-21ce3f1c275e177e64312018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI GC-MS (Non-derivatized) - 70eV, Positivesplash10-05gi-9600000000-166a9ba47509c2ce42cd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9400000000-2a5e48d57dcba4269fd02015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI Orbitrap 3V, positive-QTOFsplash10-00di-0900000000-9c3e6d0a8c6fa5ded4712020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI Orbitrap 4V, positive-QTOFsplash10-00di-0900000000-79572640238a185d12bc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI Orbitrap 5V, positive-QTOFsplash10-0ab9-0900000000-058e5e23755d8db9b2dc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI Orbitrap 6V, positive-QTOFsplash10-0a4i-1900000000-5e98506dc168f399ff392020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI Orbitrap 7V, positive-QTOFsplash10-0a4i-2900000000-3b2d8c4e4042e77ea3642020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI Orbitrap 9V, positive-QTOFsplash10-0a4i-7900000000-27c3ae9c3dff82f761ab2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 10V, Positive-QTOFsplash10-00di-1900000000-bde72fd64f21c65f898d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 20V, Positive-QTOFsplash10-00di-2900000000-f79c8a91fe510db35c1a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 40V, Positive-QTOFsplash10-014l-9000000000-0a6e9dc60719aed296272016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 10V, Negative-QTOFsplash10-00di-0900000000-fcb3b4203b07372c58aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 20V, Negative-QTOFsplash10-00di-1900000000-2b8f01d57a2cdfea37252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 40V, Negative-QTOFsplash10-052f-9200000000-9b260ce63035e86a06062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 10V, Negative-QTOFsplash10-00di-0900000000-f917b7eaee02fed474b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 20V, Negative-QTOFsplash10-00di-6900000000-41a71c3e14975b6c54282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 40V, Negative-QTOFsplash10-0006-9000000000-2c7c328760904b073bcd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 10V, Positive-QTOFsplash10-00di-3900000000-5b91b44a16894f4bae3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 20V, Positive-QTOFsplash10-00xs-9400000000-7edb3bff5bbab817059f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-3-methylpyrazine, 9CI 40V, Positive-QTOFsplash10-0ku6-9000000000-f9f3309a7d3383c650e02021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .