Record Information
Version1.0
Creation date2010-04-08 22:14:30 UTC
Update date2018-05-29 01:43:17 UTC
Primary IDFDB019681
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-3,5-dimethylpyrazine
DescriptionConstituent of wood smoke and coffee aroma. Component of *FEMA 3327*. 2-Acetyl-3,5-dimethylpyrazine is found in coffee and coffee products.
CAS Number54300-08-2
Structure
Thumb
Synonyms
SynonymSource
1-(3,5-Dimethyl-2-pyrazinyl)-1-ethanoneHMDB
1-(3,5-Dimethyl-2-pyrazinyl)-ethanoneHMDB
1-(3,5-Dimethyl-2-pyrazinyl)ethanoneHMDB
1-(3,5-Dimethylpyrazinyl)-ethanoneHMDB
1-(3,5-Dimethylpyrazinyl)ethan-1-oneHMDB
1-(3,5-Dimethylpyrazinyl)ethanone, 9ciHMDB
2-Acetyl-3,5(6)-dimethylpyrazineHMDB
Pyrazine, 2-acetyl-3,5-dimethylHMDB
1-(3,5-Dimethylpyrazinyl)ethanone, 9CIdb_source
Ethanone, 1-(3,5-dimethyl-2-pyrazinyl)-biospider
Ethanone, 1-(3,5-dimethylpyrazinyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility17.3 g/LALOGPS
logP0.82ALOGPS
logP-0.26ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)14.85ChemAxon
pKa (Strongest Basic)1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.96 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10N2O
IUPAC name1-(3,5-dimethylpyrazin-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3
InChI KeyUCGOSAWBWFUKDT-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=C(C)N=C(C)C=N1
Average Molecular Weight150.1778
Monoisotopic Molecular Weight150.079312952
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.98%; H 6.71%; N 18.65%; O 10.65%DFC
Melting PointNot Available
Boiling PointBp7 70°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
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, Positivesplash10-0a4l-6900000000-cac66b25398f62410a08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-770f712e5e826c2cb5f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0900000000-bd35f79cd5aec49eb77aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9400000000-c0690f8a09ab4c0487f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-7fb0b85f4419fb6552e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0900000000-fa75afabd22785703de3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-8900000000-1f72bc76f0a0a320bda5View in MoNA
ChemSpider ID94540
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID104721
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39999
CRC / DFC (Dictionary of Food Compounds) IDMCP82-K:MCP82-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594331
SuperScent ID104721
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
caramel
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
hazelnut
  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.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference