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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:06 UTC
Update Date2019-07-23 06:05:22 UTC
HMDB IDHMDB0030001
Secondary Accession Numbers
  • HMDB30001
Metabolite Identification
Common Name2-Acetyl-3-methylpyrazine
Description2-Acetyl-3-methylpyrazine, also known as 2-methyl-3-acetylpyrazine or pyrazine, 2-acetyl-3-methyl, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetyl-3-methylpyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Acetyl-3-methylpyrazine is a grain, nutty, and roasted tasting compound. Outside of the human body, 2-Acetyl-3-methylpyrazine has been detected, but not quantified in, cereals and cereal products and crustaceans. This could make 2-acetyl-3-methylpyrazine a potential biomarker for the consumption of these foods.
Structure
Data?1563861922
Synonyms
ValueSource
1-(3-Methyl-2-pyrazinyl)ethanoneHMDB
1-(3-Methylpyrazinyl)-ethanoneHMDB
1-(3-Methylpyrazinyl)ethan-1-oneHMDB
1-(3-Methylpyrazinyl)ethanone, 9ciHMDB
1-[3-Methyl-2-pyrazinyl]-1-ethanoneHMDB
2-Methyl-3-acetylpyrazineHMDB
3-Acetyl-2-methylpyrazineHMDB
Methyl (3-methylpyrazinyl) ketone, 8ciHMDB
Pyrazine, 2-acetyl-3-methylHMDB
Pyrazine, 3-acetyl-2-methylHMDB
Chemical FormulaC7H8N2O
Average Molecular Weight136.1512
Monoisotopic Molecular Weight136.063662888
IUPAC Name1-(3-methylpyrazin-2-yl)ethan-1-one
Traditional Name1-(3-methylpyrazin-2-yl)ethanone
CAS Registry Number23787-80-6
SMILES
CC(=O)C1=NC=CN=C1C
InChI Identifier
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
InChI KeyQUNOTZOHYZZWKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility42.5 g/LALOGPS
logP0.42ALOGPS
logP-0.39ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.37 m³·mol⁻¹ChemAxon
Polarizability13.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-50f8bcb11511d60226d02017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9300000000-50f8bcb11511d60226d02021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-15a5648d07f9e3c6da2e2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0900000000-516087a5eb1b10a3e9b32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9300000000-069fa37bed9eda5bc4972016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b8f004ee8e16dd9ab1f12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-6900000000-3c2ea14d8cc057539f742016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-11f0db6a3a8ad15138aa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-ecadedaf8113f5c5bd012021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-8f7960e8b44c93a703f72021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9000000000-81e788544a25eb14ff3f2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-cba05f6a48e6982528d22021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-7900000000-d1e8127c4e1b89dc44d42021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-8c9106d7a4f4e55d6f572021-09-07View 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 IDFDB001290
KNApSAcK IDNot Available
Chemspider ID29762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32093
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .