Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2015-07-20 22:23:27 UTC
Primary IDFDB008545
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetylpyrazine
DescriptionFlavouring ingredient. Component of roasted sesame seed aroma
CAS Number22047-25-2
Structure
Thumb
Synonyms
SynonymSource
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
Ethanone, 1-(2-pyrazinyl)-biospider
Ethanone, 1-pyrazinyl-biospider
Ethanone, l-pyrazinyl-biospider
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
Chemical FormulaC6H6N2O
IUPAC name1-(pyrazin-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
InChI KeyDBZAKQWXICEWNW-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CN=CC=N1
Average Molecular Weight122.1246
Monoisotopic Molecular Weight122.048012824
Classification
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

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.01%; H 4.95%; N 22.94%; O 13.10%DFC
Melting PointMp 75-77°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP0.20YAMAGAMI,C ET AL. (1990A)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-4495fadffcc434c3d58dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-49bbaaff2a12b4f124e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-1900000000-9d6b283affb4eec2c0a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9400000000-3907007bd63d9ee459b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-248dae6e848530ce841eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-758a19c07eb1d0f369d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9100000000-4ed03e4ffbb35975d211View in MoNA
ChemSpider ID28682
ChEMBL IDCHEMBL3188662
KEGG Compound IDNot Available
Pubchem Compound ID30914
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31861
CRC / DFC (Dictionary of Food Compounds) IDDNB61-P:DNB61-P
EAFUS ID49
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID22047-25-2
GoodScent IDrw1012201
SuperScent ID30914
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roast
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
tomato
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
chocolate
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
popcorn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bread crust
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hazelnut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference