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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:00 UTC
Update Date2019-07-23 06:09:41 UTC
HMDB IDHMDB0031861
Secondary Accession Numbers
  • HMDB31861
Metabolite Identification
Common Name2-Acetylpyrazine
Description2-Acetylpyrazine is a flavouring ingredient. 2-Acetylpyrazine is a component of roasted sesame seed arom
Structure
Data?1563862181
Synonyms
ValueSource
1-(2-Pyrazinyl)-ethanoneHMDB
1-(2-Pyrazinyl)ethanoneHMDB
1-Pyrazin-2-ylethan-1-oneHMDB
1-Pyrazinyl-ethanoneHMDB
1-PyrazinylethanoneHMDB
AcetylpyrazineHMDB
FEMA 3126HMDB
Ketone, methyl pyrazinylHMDB
L-Pyrazinyl-ethanoneHMDB
Methyl pyrazinyl ketoneHMDB
Pyrazin-1-ylethan-1-oneHMDB
Pyrazine der.HMDB
Chemical FormulaC6H6N2O
Average Molecular Weight122.1246
Monoisotopic Molecular Weight122.048012824
IUPAC Name1-(pyrazin-2-yl)ethan-1-one
Traditional Nameacetylpyrazine
CAS Registry Number22047-25-2
SMILES
CC(=O)C1=CN=CC=N1
InChI Identifier
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
InChI KeyDBZAKQWXICEWNW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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 ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point75 - 77 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.20Not Available
Predicted Properties
PropertyValueSource
Water Solubility105 g/LALOGPS
logP-0.15ALOGPS
logP-0.52ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)14.43ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.78 m³·mol⁻¹ChemAxon
Polarizability11.81 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-4495fadffcc434c3d58dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-49bbaaff2a12b4f124e8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-1900000000-9d6b283affb4eec2c0a3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9400000000-3907007bd63d9ee459b5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-248dae6e848530ce841eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-758a19c07eb1d0f369d0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9100000000-4ed03e4ffbb35975d211JSpectraViewer | MoNA
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 IDFDB008545
KNApSAcK IDNot Available
Chemspider ID28682
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetylpyrazine
METLIN IDNot Available
PubChem Compound30914
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.. .