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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:06 UTC
Update Date2021-10-13 06:04:49 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. Based on a literature review very few articles have been published on 2-Acetyl-3-methylpyrazine.
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

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point265.00 to 266.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility62410 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.484 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility42.5 g/LALOGPS
logP10(0.42) g/LALOGPS
logP10(-0.39) g/LChemAxon
logS10(-0.51) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.86531661259
DarkChem[M-H]-124.14531661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-3-methylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-50f8bcb11511d60226d02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-3-methylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 10V, Positive-QTOFsplash10-000i-0900000000-15a5648d07f9e3c6da2e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 20V, Positive-QTOFsplash10-00kr-0900000000-516087a5eb1b10a3e9b32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 40V, Positive-QTOFsplash10-014i-9300000000-069fa37bed9eda5bc4972016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 10V, Negative-QTOFsplash10-000i-0900000000-b8f004ee8e16dd9ab1f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 20V, Negative-QTOFsplash10-000l-6900000000-3c2ea14d8cc057539f742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 40V, Negative-QTOFsplash10-0006-9100000000-11f0db6a3a8ad15138aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 10V, Negative-QTOFsplash10-000i-2900000000-ecadedaf8113f5c5bd012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 20V, Negative-QTOFsplash10-0006-9100000000-8f7960e8b44c93a703f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 40V, Negative-QTOFsplash10-01ox-9000000000-81e788544a25eb14ff3f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 10V, Positive-QTOFsplash10-000i-0900000000-cba05f6a48e6982528d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 20V, Positive-QTOFsplash10-014r-7900000000-d1e8127c4e1b89dc44d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-methylpyrazine 40V, Positive-QTOFsplash10-014l-9000000000-8c9106d7a4f4e55d6f572021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView 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 IDC00054980
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
Good Scents IDrw1001571
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.. .