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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:01 UTC
Update Date2019-07-23 06:12:13 UTC
HMDB IDHMDB0032971
Secondary Accession Numbers
  • HMDB32971
Metabolite Identification
Common Name2,3-Dimethylpyrazine
Description2,3-Dimethylpyrazine is found in brassicas. Flavour additive and odorant in foods, Present in papaya, crispbread, Swiss cheeses, black or green tea, asparagus, kohlrabi, baked potato, French fries, bell pepper, roasted filberts or pecans, roasted barley and other foodstuffs.
Structure
Data?1563862333
Synonyms
ValueSource
23-Dimethyl-pyrazineChEMBL
2,3-Dimethyl-1,4-diazineHMDB
2,3-Dimethyl-pyrazineHMDB
FEMA 3271HMDB
Chemical FormulaC6H8N2
Average Molecular Weight108.1411
Monoisotopic Molecular Weight108.068748266
IUPAC Name2,3-dimethylpyrazine
Traditional Namepyrazine, 2,3-dimethyl-
CAS Registry Number5910-89-4
SMILES
CC1=C(C)N=CC=N1
InChI Identifier
InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3
InChI KeyOXQOBQJCDNLAPO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrazines. These 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
  • Hydrocarbon derivative
  • 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
LogP0.54Not Available
Predicted Properties
PropertyValueSource
Water Solubility180 g/LALOGPS
logP0.63ALOGPS
logP-0.2ChemAxon
logS0.22ALOGPS
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.93 m³·mol⁻¹ChemAxon
Polarizability11.75 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9300000000-a8e384b21f05e8366901JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9300000000-a8e384b21f05e8366901JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-84b80cbd4522b6d41120JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-be85de85cd4c9c268d1fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-e32b9221fcb3b6f14e7fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9000000000-c45c1029e88c6f7f1abeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8bc06f3195c254237e31JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-c7cbca7309a958b109e0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9400000000-bbf99b74f59a4b21d37cJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-066u-9200000000-81c62da205b82b71c5f4JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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
FoodDB IDFDB010958
KNApSAcK IDNot Available
Chemspider ID20843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound22201
PDB IDNot Available
ChEBI IDNot Available
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.. .