Record Information
Version1.0
Creation date2010-04-08 22:04:35 UTC
Update date2015-07-20 21:31:54 UTC
Primary IDFDB000499
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-3-ethylpyrazine
Description2-Acetyl-3-ethylpyrazine, also known as 1-(3-ethylpyrazinyl)ethanone or 2-ethyl-3-acetyl pyrazine, 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-ethylpyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Acetyl-3-ethylpyrazine is a chip, corn, and earthy tasting compound.
CAS Number32974-92-8
Structure
Thumb
Synonyms
SynonymSource
1-(3-Ethyl-2-pyrazinyl)-ethanoneHMDB
1-(3-Ethyl-2-pyrazinyl)ethanoneHMDB
1-(3-Ethylpyrazinyl)-ethanoneHMDB
1-(3-Ethylpyrazinyl)ethan-1-oneHMDB
1-(3-Ethylpyrazinyl)ethanoneHMDB
1-(3-Ethylpyrazinyl)ethanone, 9ciHMDB
2-Acetyl-3-ethyl-1,4-diazineHMDB
2-Ethyl-3-acetyl pyrazineHMDB
3-Ethyl-2-acetylpyrazineHMDB
FEMA 3250HMDB
Pyrazine, 2-acetyl-3-ethylHMDB
1-(3-Ethylpyrazinyl)ethanone, 9CIdb_source
3-ethyl-2-acetylpyrazinebiospider
Ethanone, 1-(3-ethyl-2-pyrazinyl)-biospider
Ethanone, 1-(3-ethylpyrazinyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility30.5 g/LALOGPS
logP0.94ALOGPS
logP0.31ChemAxon
logS-0.69ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.99 m³·mol⁻¹ChemAxon
Polarizability15.75 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10N2O
IUPAC name1-(3-ethylpyrazin-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
InChI KeyPPJSYGVFDJEMRP-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC=CN=C1C(C)=O
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
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 63.98%; H 6.71%; N 18.65%; O 10.65%DFC
Melting PointNot Available
Boiling PointBp6 77°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 IndexnD 1.5142DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-9b392c46489438a928a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-d9d690262e62a69b5d13JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1900000000-a21fe0e5b38c6b57fb29JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9400000000-b0d35be18fb4ac02c539JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-857ce5d97ad595b8cddeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0900000000-7232ec3b876069f007c1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9400000000-507dd6eff33d4ce586cdJSpectraViewer
ChemSpider ID55779
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61918
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29410
CRC / DFC (Dictionary of Food Compounds) IDBCY78-P:BCY78-P
EAFUS ID38
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001401
SuperScent ID61918
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
tomato
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
oily
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  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.
nutty
  1. 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.
corn
  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