Record Information
Version1.0
Creation date2010-04-08 22:12:02 UTC
Update date2020-09-17 15:34:19 UTC
Primary IDFDB015755
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Diethylpyrazine
Description2,6-Diethylpyrazine belongs to the class of organic compounds known as alkylpyrazines. Alkylpyrazines are chemical compounds based on pyrazine with different substitution patterns. A pyrazine ring consists of a six-membered aromatic heterocycle that contains two nitrogen atoms (in positions 1 and 4) and four carbon atoms. 2,6-Diethylpyrazine is a diethylated derivative of pyrazine and it is a moderately basic compound (based on its pKa). 2,6-Diethylpyrazine has been detected, but not quantified in coffee and coffee products. Some alkylpyrazines are naturally occurring, highly aromatic substances which often have a very low odor threshold and contribute to the taste and aroma of various foods including coffee and wines. Alkylpyrazines are also formed during the cooking of some foods via Maillard reactions.
CAS Number13067-27-1
Structure
Thumb
Synonyms
SynonymSource
2,6-Diethyl-pyrazineHMDB
Pyrazine, 2,6-diethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility34.4 g/LALOGPS
logP1.62ALOGPS
logP1.2ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability15.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H12N2
IUPAC name2,6-diethylpyrazine
InChI IdentifierInChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
InChI KeyQDWOWLUANUBTGE-UHFFFAOYSA-N
Isomeric SMILESCCC1=CN=CC(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

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 PointBp10 70°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,6-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-5900000000-db95e235ab22719d40a8Spectrum
Predicted GC-MS2,6-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-43fff623fde1d5a852baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-711cadb56e16cd744c06Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9100000000-3ddee4c4cfde7a384832Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d99d110cb32ac1bc16d8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-8cb1a9e79fe8b5e5fc39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvr-9700000000-af561db8953a80e8b8e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ac299646e14f1770c4b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-229d47d669fd898cbd35Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-fb592d6c210d55a3e67dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-560d709635c029cd0cbaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-9c4a5cb258acc40133e8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9200000000-84e7256dea296e641154Spectrum
NMRNot Available
ChemSpider ID74971
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID83101
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36809
CRC / DFC (Dictionary of Food Compounds) IDKHH78-M:KHH78-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference