Record Information
Version1.0
Creation date2010-04-08 22:15:30 UTC
Update date2018-01-23 20:16:40 UTC
Primary IDFDB021161
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Diethylpyrazine
DescriptionFlavour component in cooked foods, e.g. baked potato, wheat bread and roasted filbert. Flavouring ingredient. 2,3-Diethylpyrazine is found in cereals and cereal products, nuts, and potato.
CAS Number15707-24-1
Structure
Thumb
Synonyms
SynonymSource
23-Diethyl-pyrazineHMDB
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3900000000-632b99b7e87a915b4240View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-60c98f58870260d3be59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-31392493cb04841ac3b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7o-9100000000-3256c420e403e713b353View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-2b131ade42f8eb780381View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-86d476518bbf5b35aca9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-e88ba82d6f2c4881000cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0079-9800000000-d2289576e8614fdc02d5View in MoNA
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
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