Record Information
Version1.0
Creation date2010-04-08 22:14:30 UTC
Update date2019-11-26 03:17:45 UTC
Primary IDFDB019661
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Diethyl-3,6-dimethylpyrazine
Description2,5-Diethyl-3,6-dimethylpyrazine 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-3,6-dimethylpyrazine has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,5-diethyl-3,6-dimethylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Diethyl-3,6-dimethylpyrazine.
CAS Number18903-30-5
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility2.17 g/LALOGPS
logP2.61ALOGPS
logP1.46ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)1.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.36 m³·mol⁻¹ChemAxon
Polarizability19.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16N2
IUPAC name2,5-diethyl-3,6-dimethylpyrazine
InChI IdentifierInChI=1S/C10H16N2/c1-5-9-7(3)12-10(6-2)8(4)11-9/h5-6H2,1-4H3
InChI KeyWOKWCTYNOKUPRA-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=C(CC)N=C1C
Average Molecular Weight164.2474
Monoisotopic Molecular Weight164.131348522
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:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.13%; H 9.82%; N 17.06%DFC
Melting PointNot Available
Boiling PointBp2 65°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-MS2,5-Diethyl-3,6-dimethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-3900000000-df0e86c56872074124b1Spectrum
Predicted GC-MS2,5-Diethyl-3,6-dimethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-12edf188b92c24dad01dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-fbdd5c5617a462249d3eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9300000000-6a8780aeb59ddcfb8555Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-0278d5010419a699c6eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-4c6fbbcdb15164ac795eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-1b8e66d1b5ef23909574Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-bc52f4132052bb241368Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-db39e4fdcf84b23394f9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-c7e2ee140919487ed561Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-bb7813ae803517e67e94Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-21cb2d5235a5ffed6318Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02h9-9500000000-6098257972616bceaf5bSpectrum
NMRNot Available
ChemSpider ID10307217
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12669071
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39979
CRC / DFC (Dictionary of Food Compounds) IDMCP62-E:MCP62-E
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