Record Information
Version1.0
Creation date2010-04-08 22:15:30 UTC
Update date2019-11-26 03:19:58 UTC
Primary IDFDB021161
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Diethylpyrazine
Description2,3-Diethylpyrazine 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. 2,3-Diethylpyrazine is a green, hazelnut, and nutty tasting compound. 2,3-Diethylpyrazine has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, nuts, and potatos (Solanum tuberosum). This could make 2,3-diethylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Diethylpyrazine.
CAS Number15707-24-1
Structure
Thumb
Synonyms
SynonymSource
23-Diethyl-pyrazineChEMBL, HMDB
2,3-Diethyl-pyrazineHMDB
FEMA 3136HMDB
Pyrazine, 2,3-diethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility32.4 g/LALOGPS
logP1.73ALOGPS
logP1.2ChemAxon
logS-0.62ALOGPS
pKa (Strongest Basic)1.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability15.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H12N2
IUPAC name2,3-diethylpyrazine
InChI IdentifierInChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
InChI KeyGZXXANJCCWGCSV-UHFFFAOYSA-N
Isomeric SMILESCCC1=C(CC)N=CC=N1
Average Molecular Weight136.1943
Monoisotopic Molecular Weight136.100048394
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 8.88%; N 20.57%DFC
Melting PointNot Available
Boiling PointBp 180-182°DFC
Experimental Water SolubilityNot Available
Experimental logP1.51YAMAGAMI,C ET AL. (1991)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5000DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0079-9800000000-d2289576e8614fdc02d5Spectrum
Predicted GC-MS2,3-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3900000000-632b99b7e87a915b4240Spectrum
Predicted GC-MS2,3-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-000i-0900000000-f5eb10a8f15c4923e0b9Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-000i-0900000000-766afff92c4203e27f27Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0079-0900000000-3edb90f2f3e68d0fd3b8Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-00di-1900000000-73547ccd99c8414f21b3Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-00di-3900000000-290ba86f424c2049b2f5Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-00di-5900000000-9a3267f0fd30876ee48eSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-00dl-9600000000-c7b334c86fbc51f29b2cSpectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-05fr-2900000000-5cf9177dd5e77f983d30Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0006-9000000000-2286a1314a31b4e9efc5Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0f6x-9500000000-80eaf5f7c84246242cd8Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0006-9000000000-74acb49ed27175f1637cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-60c98f58870260d3be59Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-31392493cb04841ac3b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7o-9100000000-3256c420e403e713b353Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-2b131ade42f8eb780381Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-86d476518bbf5b35aca9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-e88ba82d6f2c4881000cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ac299646e14f1770c4b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-2e9fa731e0892027a125Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-0fca251c70e9a6e5bb30Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c87d0c2a7815092d2a6fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-e5c97fa550723466bc20Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-8900000000-6227a4d53f06cb573bb6Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
ChemSpider ID25552
ChEMBL IDCHEMBL327303
KEGG Compound IDNot Available
Pubchem Compound ID27458
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41253
CRC / DFC (Dictionary of Food Compounds) IDNMQ62-M:NMQ62-M
EAFUS ID896
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017911
SuperScent ID27458
Wikipedia ID2,3-Diethylpyrazine
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
hazelnut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
raw
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pepper
  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