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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:55:32 UTC
Update Date2019-07-23 06:34:02 UTC
HMDB IDHMDB0041254
Secondary Accession Numbers
  • HMDB41254
Metabolite Identification
Common Name2-Ethyl-3-methylpyrazine, 9CI
Description2-Ethyl-3-methylpyrazine, 9CI, also known as fema 3155 or 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 compound (based on its pKa). 2-Ethyl-3-methylpyrazine, 9CI is a bread, corn, and earthy tasting compound. Outside of the human body, 2-Ethyl-3-methylpyrazine, 9CI has been detected, but not quantified in, several different foods, such as cereals and cereal products, eggs, fenugreeks, potato, and tortilla chips. This could make 2-ethyl-3-methylpyrazine, 9CI a potential biomarker for the consumption of these foods.
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

Route of exposure:

Source:

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
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00ec-9400000000-21ce3f1c275e177e6431Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00ec-9400000000-21ce3f1c275e177e6431Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05gi-9600000000-166a9ba47509c2ce42cdSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00di-0900000000-9c3e6d0a8c6fa5ded471Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-00di-0900000000-79572640238a185d12bcSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0ab9-0900000000-058e5e23755d8db9b2dcSpectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0a4i-1900000000-5e98506dc168f399ff39Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0a4i-2900000000-3b2d8c4e4042e77ea364Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0a4i-7900000000-27c3ae9c3dff82f761abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-bde72fd64f21c65f898dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-f79c8a91fe510db35c1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-0a6e9dc60719aed29627Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-fcb3b4203b07372c58aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-2b8f01d57a2cdfea3725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-9b260ce63035e86a0606Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9400000000-2a5e48d57dcba4269fd0Spectrum
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 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.. .