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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:58 UTC
Update Date2019-07-23 06:31:22 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 moderately basic compound (based on its pKa). 3-Ethyl-2-methoxypyrazine is a bell, earthy, and nutty tasting compound. Outside of the human body, 3-Ethyl-2-methoxypyrazine has been detected, but not quantified in, alcoholic beverages and potato. This could make 3-ethyl-2-methoxypyrazine a potential biomarker for the consumption of these foods.
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

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.80Not Available
Predicted Properties
PropertyValueSource
Water Solubility123 g/LALOGPS
logP1.64ALOGPS
logP0.81ChemAxon
logS-0.05ALOGPS
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-6900000000-05afb1430df307a1f31dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-799bcf66742ebff7cbf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-69ae0434002c9bf95961Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-9100000000-96070d62fe104e938193Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-07b4d0233567e63c940dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9700000000-3d013151967ddfee856bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9000000000-1a9a805f66c5dfc67c98Spectrum
MSMass Spectrum (Electron Ionization)splash10-0079-7900000000-8fa2ea6f69700055de01Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 ID
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.. .