You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:01:05 UTC
Update Date2019-07-23 06:34:13 UTC
HMDB IDHMDB0041345
Secondary Accession Numbers
  • HMDB41345
Metabolite Identification
Common Name2,3-Diethyl-5-methylpyrazine
Description2,3-Diethyl-5-methylpyrazine, also known as fema 3336, 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. 2,3-Diethyl-5-methylpyrazine is a moderately basic compound (based on its pKa). 2,3-Diethyl-5-methylpyrazine is a citrus, earthy, and fatty tasting compound. Outside of the human body, 2,3-Diethyl-5-methylpyrazine has been detected, but not quantified in, several different foods, such as herbs and spices, milk and milk products, nuts, and potato. This could make 2,3-diethyl-5-methylpyrazine a potential biomarker for the consumption of these foods.
Structure
Data?1563863653
Synonyms
ValueSource
2,3-Diethyl-5-methyl-pyrazineHMDB
2,3-Diethyl-6-methylpyrazineHMDB
2-Methyl-5,6-diethylpyrazineHMDB
5-Methyl-2,3-diethylpyrazineHMDB
FEMA 3336HMDB
Chemical FormulaC9H14N2
Average Molecular Weight150.2209
Monoisotopic Molecular Weight150.115698458
IUPAC Name2,3-diethyl-5-methylpyrazine
Traditional Name2,3-diethyl-5-methylpyrazine
CAS Registry Number18138-04-0
SMILES
CCC1=C(CC)N=C(C)C=N1
InChI Identifier
InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3
InChI KeyPSINWXIDJYEXLO-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
LogP1.95Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.21 g/LALOGPS
logP2.18ALOGPS
logP1.33ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.77 m³·mol⁻¹ChemAxon
Polarizability17.79 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, Positivesplash10-0fe0-2900000000-6efa00c55b52b9277a53Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-000i-0910000000-8bee07deff3ad52c2d75Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-0910000000-8bee07deff3ad52c2d75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-a0cc3ff93aa91d953a67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-28289a925ac7b5ea8fb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-f22f7666ac33555b192bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-48b0dfd3134b18af373aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-41acd473b6f79b722ab1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0613-8900000000-f229582b88fb30efdef2Spectrum
MSMass Spectrum (Electron Ionization)splash10-0uds-3900000000-726f870c35f2ad731663Spectrum
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 IDFDB021268
KNApSAcK IDNot Available
Chemspider ID26886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28905
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.. .