Record Information
Version1.0
Creation date2010-04-08 22:14:45 UTC
Update date2019-11-27 17:38:53 UTC
Primary IDFDB020022
Secondary Accession Numbers
  • FDB009405
Chemical Information
FooDB Name3-Ethyl-2,5-dimethylpyrazine
Description3-Ethyl-2,5-dimethylpyrazine, also known as 2E3,6DMP, 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. 3-Ethyl-2,5-dimethylpyrazine is possibly soluble (in water) and a moderately basic compound (based on its pKa). 3-Ethyl-2,5-dimethylpyrazine is a cocoa, nutty, and potato. 3-Ethyl-2,5-dimethylpyrazine has been detected, but not quantified in, a few different foods, such as coffee and coffee products, soft-necked garlics, and tea. This could make 3-ethyl-2,5-dimethylpyrazine a potential biomarker for the consumption of these foods.
CAS Number27043-05-6
Structure
Thumb
Synonyms
SynonymSource
2-Ethyl-3,5/6-dimethyl-pyrazineHMDB
2-Ethyl-3,6-dimethylpyrazineMeSH
2E3,6DMPMeSH
2,5-Dimethyl-3-ethylpyrazinebiospider
Pyrazine, 3-ethyl-2,5-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility21.4 g/LALOGPS
logP1.59ALOGPS
logP0.63ChemAxon
logS-0.8ALOGPS
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.15 m³·mol⁻¹ChemAxon
Polarizability15.86 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H12N2
IUPAC name3-ethyl-2,5-dimethylpyrazine
InChI IdentifierInChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3
InChI KeyWHMWOHBXYIZFPF-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=CN=C1C
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 PointBp11 72-73°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 Indexn24D 1.4945DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-5900000000-8972bb1f230d4ce37aa0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-0314177c3c76c33d3a62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-17c28b506f498cff1d9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-53eee1c2cd50606623a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ec3a2f6d876ea167479fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-eb3d7afc9b1afc13d34cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-8900000000-4026d008af47668a5d3dView in MoNA
ChemSpider ID24145
ChEMBL IDCHEMBL95123
KEGG Compound IDNot Available
Pubchem Compound ID25916
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32276
CRC / DFC (Dictionary of Food Compounds) IDMJQ66-K:MJQ66-K
EAFUS IDNot Available
Dr. Duke ID3,6-DIMETHYL-2-ETHYL-PYRAZINE|3-ETHYL-2,5-DIMETHYL-PYRAZINE|2-ETHYL-3,6-DIMETHYL-PYRAZINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID13360-65-1
GoodScent IDrw1426491
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
potato
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roast
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).