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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:58 UTC
Update Date2021-10-13 08:24:17 UTC
HMDB IDHMDB0040054
Secondary Accession Numbers
  • HMDB40054
Metabolite Identification
Common Name3-Ethyl-2-methoxypyrazine
Description3-Ethyl-2-methoxypyrazine, also known as 2-methoxy-3-ethylpyrazine or pyrazine, 3-ethyl-2-methoxy, belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 3-Ethyl-2-methoxypyrazine is a bell, earthy, and nutty tasting compound. 3-Ethyl-2-methoxypyrazine has been detected, but not quantified, in alcoholic beverages and potato.
Structure
Data?1563863482
Synonyms
ValueSource
2-Ethyl-3-methoxy-pyrazineHMDB
2-Methoxy-3-ethylpyrazineHMDB
Pyrazine, 3-ethyl-2-methoxyHMDB
Chemical FormulaC7H10N2O
Average Molecular Weight138.1671
Monoisotopic Molecular Weight138.079312952
IUPAC Name2-ethyl-3-methoxypyrazine
Traditional Name2-ethyl-3-methoxypyrazine
CAS Registry Number25680-58-4
SMILES
CCC1=C(OC)N=CC=N1
InChI Identifier
InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3
InChI KeyDPCILIMHENXHQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentMethoxypyrazines
Alternative Parents
Substituents
  • Methoxypyrazine
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point90.00 °C. @ 40.00 mm HgThe Good Scents Company Information System
Water Solubility2474 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.80Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility123 g/LALOGPS
logP10(1.64) g/LALOGPS
logP10(0.81) g/LChemAxon
logS10(-0.05) g/LALOGPS
pKa (Strongest Basic)1.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.74 m³·mol⁻¹ChemAxon
Polarizability14.51 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]+128.57731661259
DarkChem[M-H]-127.62131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Ethyl-2-methoxypyrazineCCC1=C(OC)N=CC=N11375.7Standard polar33892256
3-Ethyl-2-methoxypyrazineCCC1=C(OC)N=CC=N11020.7Standard non polar33892256
3-Ethyl-2-methoxypyrazineCCC1=C(OC)N=CC=N11063.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-2-methoxypyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-6900000000-05afb1430df307a1f31d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-2-methoxypyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Ethyl-2-methoxypyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0079-7900000000-8fa2ea6f69700055de012015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 10V, Positive-QTOFsplash10-000i-0900000000-799bcf66742ebff7cbf32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 20V, Positive-QTOFsplash10-000i-2900000000-69ae0434002c9bf959612016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 40V, Positive-QTOFsplash10-0pbc-9100000000-96070d62fe104e9381932016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 10V, Negative-QTOFsplash10-000i-0900000000-07b4d0233567e63c940d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 20V, Negative-QTOFsplash10-0a4i-9700000000-3d013151967ddfee856b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 40V, Negative-QTOFsplash10-0zfr-9000000000-1a9a805f66c5dfc67c982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 10V, Negative-QTOFsplash10-000i-0900000000-797afe6824f01f278b692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 20V, Negative-QTOFsplash10-0a4i-2900000000-64a632f9b21cb79c53142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 40V, Negative-QTOFsplash10-0k96-9100000000-74b08ab8d6b84725fc862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 10V, Positive-QTOFsplash10-000i-1900000000-aa8657e3ec178d890e182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 20V, Positive-QTOFsplash10-000i-9600000000-7f1d199955e9158f5bf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Ethyl-2-methoxypyrazine 40V, Positive-QTOFsplash10-0zfu-9000000000-87ab424fc97de457cc702021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB019741
KNApSAcK IDNot Available
Chemspider ID30627
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33135
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031841
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.. .