Record Information
Version1.0
Creation date2010-04-08 22:11:35 UTC
Update date2019-11-26 03:11:04 UTC
Primary IDFDB014981
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Diethyl-3-methylpyrazine
Description2,5-Diethyl-3-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. 2,5-Diethyl-3-methylpyrazine is a hazelnut, meaty, and toasted tasting compound. 2,5-Diethyl-3-methylpyrazine has been detected, but not quantified in, several different foods, such as coffee and coffee products, cocoa and cocoa products, robusta coffees (Coffea canephora), cocoa beans (Theobroma cacao), and potatos (Solanum tuberosum). This could make 2,5-diethyl-3-methylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Diethyl-3-methylpyrazine.
CAS Number32736-91-7
Structure
Thumb
Synonyms
SynonymSource
3,6-Diethyl-2-methylpyrazineHMDB
FEMA 3915HMDB
3,6-diethyl-2-methylpyrazinebiospider
Predicted Properties
PropertyValueSource
Water Solubility8.3 g/LALOGPS
logP2.17ALOGPS
logP1.33ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.77 m³·mol⁻¹ChemAxon
Polarizability17.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14N2
IUPAC name2,5-diethyl-3-methylpyrazine
InChI IdentifierInChI=1S/C9H14N2/c1-4-8-6-10-9(5-2)7(3)11-8/h6H,4-5H2,1-3H3
InChI KeyRJIREWQSLPRZFG-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=C(CC)N=C1
Average Molecular Weight150.2209
Monoisotopic Molecular Weight150.115698458
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 CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-MS2,5-Diethyl-3-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fer-4900000000-a4881a1232423ff628d9Spectrum
Predicted GC-MS2,5-Diethyl-3-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-b77844985e0dce63bae5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-855460aa14c1a298ad40Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9100000000-356e8f7208816082caf1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-b5064df868cfc4568100Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-c86d74a4bbfdcd311164Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gir-9700000000-a52303c20e265ab3f034Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-7dff70ee86f025608d41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-2900000000-bcdd5c42eee2d6934b83Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-9100000000-edc28184f7955909d140Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-50a674f3d9a955d9216bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-2bef8cefc0fdff80c4e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-4900000000-bbb0c47519f64ed19ff4Spectrum
NMRNot Available
ChemSpider ID33311
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID36225
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36132
CRC / DFC (Dictionary of Food Compounds) IDJXR83-F:JXR83-F
EAFUS ID894
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1301651
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
Flavours
FlavorCitations
toasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hazelnut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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