Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:30:15 UTC
Update Date2023-02-21 17:18:44 UTC
HMDB IDHMDB0029410
Secondary Accession Numbers
  • HMDB29410
Metabolite Identification
Common Name2-Acetyl-3-ethylpyrazine
Description2-Acetyl-3-ethylpyrazine 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 a chip, corn, and earthy tasting compound. Based on a literature review a significant number of articles have been published on 2-Acetyl-3-ethylpyrazine.
Structure
Data?1676999924
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point220.00 to 221.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility20720 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.026 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.41731661259
DarkChem[M-H]-131.49631661259
DeepCCS[M+H]+138.00930932474
DeepCCS[M-H]-134.81830932474
DeepCCS[M-2H]-171.72530932474
DeepCCS[M+Na]+146.87430932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.632859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.732859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-132.932859911
AllCCS[M+HCOO]-134.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Acetyl-3-ethylpyrazineCCC1=NC=CN=C1C(C)=O1568.1Standard polar33892256
2-Acetyl-3-ethylpyrazineCCC1=NC=CN=C1C(C)=O1163.1Standard non polar33892256
2-Acetyl-3-ethylpyrazineCCC1=NC=CN=C1C(C)=O1178.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-3-ethylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-9b392c46489438a928a62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-3-ethylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-d9d690262e62a69b5d132015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 20V, Positive-QTOFsplash10-0ue9-1900000000-a21fe0e5b38c6b57fb292015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 40V, Positive-QTOFsplash10-001l-9400000000-b0d35be18fb4ac02c5392015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 10V, Negative-QTOFsplash10-0002-0900000000-857ce5d97ad595b8cdde2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 20V, Negative-QTOFsplash10-052b-0900000000-7232ec3b876069f007c12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 40V, Negative-QTOFsplash10-0pb9-9400000000-507dd6eff33d4ce586cd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 10V, Negative-QTOFsplash10-0002-0900000000-4d7456f3c4973a6be6462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 20V, Negative-QTOFsplash10-0006-9600000000-3ba82adda29b197411552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 40V, Negative-QTOFsplash10-0zfv-6900000000-3fd51549f832157ce6e42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-81a977070b916db5be382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 20V, Positive-QTOFsplash10-0f89-5900000000-981843cb544fe8d2c1382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-3-ethylpyrazine 40V, Positive-QTOFsplash10-0006-9000000000-c7b0f32b203e40830f1b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
MarkerDB IDNot Available
Good Scents IDrw1001401
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.. .