Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2018-05-29 01:44:35 UTC
Primary IDFDB020021
Secondary Accession Numbers
  • FDB029773
Chemical Information
FooDB Name2-Ethyl-3,5-dimethylpyrazine
DescriptionIsolated from coffee aromaand is) also present in raw asparagus, wheat bread, other breads, smoked fatty fish, roast chicken, roast beef, lamb and mutton liver, black tea, hydrolyzed soy protein and other foods. Organoleptic agent. Flavouring agent. 2-Ethyl-3,5-dimethylpyrazine is found in many foods, some of which are animal foods, coffee and coffee products, tea, and cereals and cereal products.
CAS Number13925-07-0
Structure
Thumb
Synonyms
SynonymSource
2,6-Dimethyl-3-ethyl-pyrazineHMDB
2,6-Dimethyl-3-ethylpyrazineHMDB
2-Ethyl-3,5(6)-dimethyl-pyrazineHMDB
2-Ethyl-3,5-dimethyl pyrazineHMDB
2-Ethyl-3,5-dimethyl-pyrazineHMDB
3,5-Dimethyl-2-ethyl-pyrazineHMDB
3,5-Dimethyl-2-ethylpyrazineHMDB
3-Ethyl-2,6-dimethylpyrazineHMDB
FEMA 3150HMDB
Pyrazine, 3-ethyl-2,6-dimethylHMDB
Pyrazine, 2-ethyl-3,5-dimethyl-biospider
Pyrazine, 2,6-dimethyl-3-ethyl-biospider
Pyrazine, 3,5-dimethyl-2-ethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility21.5 g/LALOGPS
logP1.59ALOGPS
logP0.63ChemAxon
logS-0.8ALOGPS
pKa (Strongest Basic)2.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.15 m³·mol⁻¹ChemAxon
Polarizability15.88 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H12N2
IUPAC name2-ethyl-3,5-dimethylpyrazine
InChI IdentifierInChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
InChI KeyJZBCTZLGKSYRSF-UHFFFAOYSA-N
Isomeric SMILESCCC1=C(C)N=C(C)C=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
OntologyShould have ontology for this compound
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 PointBp8 64-66°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 Indexn22D 1.4975DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-4900000000-cad80e4e02d7ea7b7e06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e51d3b27b8ac96bfb4d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-9ecf5427f7487618e3d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-c5ee63807068795e076bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-dd627822ff8e3d137442View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-4c76b26f8a580b4175d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0673-9600000000-78bb12fbad1e38534b52View in MoNA
ChemSpider ID24536
ChEMBL IDCHEMBL328856
KEGG Compound IDNot Available
Pubchem Compound ID26334
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40299
CRC / DFC (Dictionary of Food Compounds) IDMJQ65-J:MJQ65-J
EAFUS ID1174
Dr. Duke ID3,5-DIMETHYL-2-ETHYL-PYRAZINE|2-ETHYL-3,5-DIMETHYL-PYRAZINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID13925-07-0
GoodScent IDrw1008281
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
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
burnt almonds
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted nuts
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  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).