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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:15 UTC
Update Date2019-07-23 06:04:01 UTC
HMDB IDHMDB0029410
Secondary Accession Numbers
  • HMDB29410
Metabolite Identification
Common Name2-Acetyl-3-ethylpyrazine
Description2-Acetyl-3-ethylpyrazine is a flavouring ingredien
Structure
Data?1563861841
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
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
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
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, Positivesplash10-0006-9600000000-9b392c46489438a928a6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-d9d690262e62a69b5d13JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1900000000-a21fe0e5b38c6b57fb29JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9400000000-b0d35be18fb4ac02c539JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-857ce5d97ad595b8cddeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0900000000-7232ec3b876069f007c1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9400000000-507dd6eff33d4ce586cdJSpectraViewer | 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 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.. .