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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:15 UTC
Update Date2020-02-26 21:43:34 UTC
HMDB IDHMDB0029410
Secondary Accession Numbers
  • HMDB29410
Metabolite Identification
Common 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. Outside of the human body,.
Structure
Data?1582753414
Synonyms
ValueSource
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
Chemical FormulaC8H10N2O
Average Molecular Weight150.1778
Monoisotopic Molecular Weight150.079312952
IUPAC Name1-(3-ethylpyrazin-2-yl)ethan-1-one
Traditional Name1-(3-ethylpyrazin-2-yl)ethanone
CAS Registry Number32974-92-8
SMILES
CCC1=NC=CN=C1C(C)=O
InChI Identifier
InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
InChI KeyPPJSYGVFDJEMRP-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

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-9b392c46489438a928a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-d9d690262e62a69b5d13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1900000000-a21fe0e5b38c6b57fb29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9400000000-b0d35be18fb4ac02c539Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-857ce5d97ad595b8cddeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0900000000-7232ec3b876069f007c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9400000000-507dd6eff33d4ce586cdSpectrum
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 IDFDB000499
KNApSAcK IDNot Available
Chemspider ID55779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61918
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .