Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:52:50 UTC
Update Date2023-02-21 17:22:50 UTC
HMDB IDHMDB0032946
Secondary Accession Numbers
  • HMDB32946
Metabolite Identification
Common Name3,5-Diethyl-2-methylpyrazine
Description3,5-Diethyl-2-methylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 3,5-Diethyl-2-methylpyrazine is a baked, meaty, and nutty tasting compound. 3,5-Diethyl-2-methylpyrazine has been detected, but not quantified in, several different foods, such as herbs and spices, red tea, arabica coffees (Coffea arabica), potatos (Solanum tuberosum), and robusta coffees (Coffea canephora). This could make 3,5-diethyl-2-methylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Diethyl-2-methylpyrazine.
Structure
Data?1677000170
Synonyms
ValueSource
2,6-Diethyl-3-methylpyrazineHMDB
2,6-Diethyl-5-methylpyrazineHMDB
2-Methyl-3,5-diethylpyrazineHMDB
3,5-Diethyl-2-methyl-pyrazineHMDB
FEMA 3916HMDB
Chemical FormulaC9H14N2
Average Molecular Weight150.2209
Monoisotopic Molecular Weight150.115698458
IUPAC Name3,5-diethyl-2-methylpyrazine
Traditional Name3,5-diethyl-2-methylpyrazine
CAS Registry Number18138-05-1
SMILES
CCC1=NC(CC)=C(C)N=C1
InChI Identifier
InChI=1S/C9H14N2/c1-4-8-6-10-7(3)9(5-2)11-8/h6H,4-5H2,1-3H3
InChI KeyMRWLZECVHMHMGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.966 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.25 g/LALOGPS
logP2.18ALOGPS
logP1.33ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.77 m³·mol⁻¹ChemAxon
Polarizability17.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.98731661259
DarkChem[M-H]-133.02831661259
DeepCCS[M+H]+139.26730932474
DeepCCS[M-H]-135.4430932474
DeepCCS[M-2H]-173.03930932474
DeepCCS[M+Na]+148.57830932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+137.132859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-136.132859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-139.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Diethyl-2-methylpyrazineCCC1=NC(CC)=C(C)N=C11500.1Standard polar33892256
3,5-Diethyl-2-methylpyrazineCCC1=NC(CC)=C(C)N=C11122.4Standard non polar33892256
3,5-Diethyl-2-methylpyrazineCCC1=NC(CC)=C(C)N=C11162.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diethyl-2-methylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe0-4900000000-7dfd5059b806b9913a112017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diethyl-2-methylpyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0udj-5900000000-e351b2869d2a3bef9fc02015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-f8431c3a22ebb66c147d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 20V, Positive-QTOFsplash10-0udi-1900000000-d6286d5d2ebc8e606da72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 40V, Positive-QTOFsplash10-0ldl-9100000000-1d21829519459086d94f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 10V, Negative-QTOFsplash10-0002-0900000000-2b969cd3de5d15c89f522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 20V, Negative-QTOFsplash10-0002-1900000000-b0fd1457f9eea8fc75372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 40V, Negative-QTOFsplash10-0q33-9800000000-752283a9b48ed6c37b8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 10V, Negative-QTOFsplash10-0002-0900000000-50a674f3d9a955d9216b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 20V, Negative-QTOFsplash10-0002-1900000000-3f41588ad2198ee49cba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 40V, Negative-QTOFsplash10-0f6t-9700000000-3329cc1ccc94109a3e342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 10V, Positive-QTOFsplash10-0udi-0900000000-7dff70ee86f025608d412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 20V, Positive-QTOFsplash10-0uk9-1900000000-be0984aff94f1b9b73352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diethyl-2-methylpyrazine 40V, Positive-QTOFsplash10-015a-9300000000-8df0d8661298c08441782021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010931
KNApSAcK IDNot Available
Chemspider ID26887
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28906
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1301661
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.. .