Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:15:31 UTC
Update date2019-11-26 03:19:59 UTC
Primary IDFDB021162
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethyl-3-methylpyrazine, 9CI
Description2-Ethyl-3-methylpyrazine, 9CI, also known as fema 3155 or pyrazine, 3-ethyl-2-methyl, 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-Ethyl-3-methylpyrazine, 9CI is a moderately basic compound (based on its pKa). 2-Ethyl-3-methylpyrazine, 9CI is a bread, corn, and earthy tasting compound. 2-Ethyl-3-methylpyrazine, 9CI has been detected, but not quantified in, several different foods, such as cereals and cereal products, eggs, fenugreeks, potato, and tortilla chips. This could make 2-ethyl-3-methylpyrazine, 9CI a potential biomarker for the consumption of these foods.
CAS Number15707-23-0
Structure
Thumb
Synonyms
SynonymSource
2-ETHYL-3-methyl pyrazineHMDB
2-Ethyl-3-methyl-pyrazineHMDB
2-Methyl-3-ethylpyrazineHMDB
3-Ethyl-2-methylpyrazineHMDB
FEMA 3155HMDB
Pyrazine, 3-ethyl-2-methylHMDB
2-ETHYL-3-METHYL PYRAZINEbiospider
Pyrazine, 2-ethyl-3-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility81.7 g/LALOGPS
logP1.2ALOGPS
logP0.5ChemAxon
logS-0.17ALOGPS
pKa (Strongest Basic)1.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.55 m³·mol⁻¹ChemAxon
Polarizability13.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10N2
IUPAC name2-ethyl-3-methylpyrazine
InChI IdentifierInChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
InChI KeyLNIMMWYNSBZESE-UHFFFAOYSA-N
Isomeric SMILESCCC1=C(C)N=CC=N1
Average Molecular Weight122.1677
Monoisotopic Molecular Weight122.08439833
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 CompositionC 68.82%; H 8.25%; N 22.93%DFC
Melting PointNot Available
Boiling PointBp10 57°DFC
Experimental Water SolubilityNot Available
Experimental logP1.07YAMAGAMI,C ET AL. (1991)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5030DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00di-9400000000-2a5e48d57dcba4269fd0Spectrum
GC-MS2-Ethyl-3-methylpyrazine, 9CI, non-derivatized, GC-MS Spectrumsplash10-00ec-9400000000-21ce3f1c275e177e6431Spectrum
GC-MS2-Ethyl-3-methylpyrazine, 9CI, non-derivatized, GC-MS Spectrumsplash10-00ec-9400000000-21ce3f1c275e177e6431Spectrum
Predicted GC-MS2-Ethyl-3-methylpyrazine, 9CI, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05gi-9600000000-166a9ba47509c2ce42cdSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00di-0900000000-9c3e6d0a8c6fa5ded471Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-00di-0900000000-79572640238a185d12bcSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0ab9-0900000000-058e5e23755d8db9b2dcSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0a4i-1900000000-5e98506dc168f399ff39Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0a4i-2900000000-3b2d8c4e4042e77ea364Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0a4i-7900000000-27c3ae9c3dff82f761abSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-bde72fd64f21c65f898dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-f79c8a91fe510db35c1aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-0a6e9dc60719aed29627Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-fcb3b4203b07372c58aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-2b8f01d57a2cdfea3725Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-9b260ce63035e86a0606Spectrum
NMR
TypeDescriptionView
ChemSpider ID25551
ChEMBL IDCHEMBL3187840
KEGG Compound IDNot Available
Pubchem Compound ID27457
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41254
CRC / DFC (Dictionary of Food Compounds) IDNMQ63-N:NMQ63-N
EAFUS ID1263
Dr. Duke ID2-ETHYL-3-METHYL-PYRAZINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID15707-23-0
GoodScent IDrw1017841
SuperScent ID27457
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
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
potato
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
hazelnut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peanut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raw
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bread
  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).