Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2018-01-23 19:13:12 UTC
Primary IDFDB010958
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Dimethylpyrazine
DescriptionFlavour additive and odorant in foods, Present in papaya, crispbread, Swiss cheeses, black or green tea, asparagus, kohlrabi, baked potato, French fries, bell pepper, roasted filberts or pecans, roasted barley and other foodstuffs. 2,3-Dimethylpyrazine is found in many foods, some of which are green bell pepper, red bell pepper, potato, and fruits.
CAS Number5910-89-4
Structure
Thumb
Synonyms
SynonymSource
23-Dimethyl-pyrazineHMDB
2,3-Dimethyl-1,4-diazineHMDB
2,3-Dimethyl-pyrazineHMDB
FEMA 3271HMDB
2,3-DMP PyrazineMeSH
Pyrazine, 2,3-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility180 g/LALOGPS
logP0.63ALOGPS
logP-0.2ChemAxon
logS0.22ALOGPS
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.93 m³·mol⁻¹ChemAxon
Polarizability11.75 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8N2
IUPAC name2,3-dimethylpyrazine
InChI IdentifierInChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3
InChI KeyOXQOBQJCDNLAPO-UHFFFAOYSA-N
Isomeric SMILESCC1=C(C)N=CC=N1
Average Molecular Weight108.1411
Monoisotopic Molecular Weight108.068748266
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 66.64%; H 7.46%; N 25.90%DFC
Melting PointNot Available
Boiling PointBp 156-158°DFC
Experimental Water SolubilityNot Available
Experimental logP0.54YAMAGAMI,C ET AL. (1991)
Experimental pKapKa2 -4.17 (25°, H2O)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd04 1.02DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9300000000-a8e384b21f05e8366901View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066u-9300000000-a8e384b21f05e8366901View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-84b80cbd4522b6d41120View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-be85de85cd4c9c268d1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-e32b9221fcb3b6f14e7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9000000000-c45c1029e88c6f7f1abeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8bc06f3195c254237e31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-c7cbca7309a958b109e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9400000000-bbf99b74f59a4b21d37cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-066u-9200000000-81c62da205b82b71c5f4View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID20843
ChEMBL IDCHEMBL96425
KEGG Compound IDNot Available
Pubchem Compound ID22201
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32971
CRC / DFC (Dictionary of Food Compounds) IDFWT97-X:FWT97-X
EAFUS ID1026
Dr. Duke ID2,3-DIMETHYL-PYRAZINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID5910-89-4
GoodScent IDrw1008121
SuperScent ID22201
Wikipedia ID2,3-Dimethylpyrazine
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
nut
  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
peanut butter
  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. 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
meat
  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
almond
  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.
coffee
  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.
butter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
walnut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leather
  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).