Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2018-05-28 22:20:52 UTC
Primary IDFDB008534
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethoxy-3-methylpyrazine
DescriptionFlavouring ingredient with roast chocolate flavour. Component of *FEMA 3569*, a mixture with its regioisomers.
CAS Number32737-14-7
Structure
Thumb
Synonyms
SynonymSource
2-Ethoxy-3(5 or 6)-methylpyrazine, mixtureHMDB
2-Ethoxy-3-methyl-pyrazineHMDB
2-Methyl-3(5 or 6)-ethoxypyrazine, mixtureHMDB
2-Methyl-3-ethoxypyrazineHMDB
Pyrazine, 3-ethoxy-2-methylHMDB
2-Ethoxy-3-methylpyrazinedb_source
Pyrazine, 2-ethoxy-3-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility153 g/LALOGPS
logP1.64ALOGPS
logP0.46ChemAxon
logS0.05ALOGPS
pKa (Strongest Basic)1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.86 m³·mol⁻¹ChemAxon
Polarizability14.68 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H10N2O
IUPAC name2-ethoxy-3-methylpyrazine
InChI IdentifierInChI=1S/C7H10N2O/c1-3-10-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
InChI KeyMMKWCKGYULOKET-UHFFFAOYSA-N
Isomeric SMILESCCOC1=C(C)N=CC=N1
Average Molecular Weight138.1671
Monoisotopic Molecular Weight138.079312952
Classification
Description belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.85%; H 7.29%; N 20.27%; O 11.58%DFC
Melting PointNot Available
Boiling PointBp48 88-90°DFC
Experimental Water SolubilityNot Available
Experimental logP1.82YAMAGAMI,C ET AL. (1990)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01rf-9500000000-ad6c1789a9a7ac09484bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-38bd1a72979679cfcf36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-5a94c72d7ea3e739f350View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9100000000-6059b60f654d7aece54eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-ff4a2be38d2c9d2def99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-9100000000-7d468ad0ed5ac86a9ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-3212d9267457bfd1bf60View in MoNA
ChemSpider ID109585
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID122941
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31850
CRC / DFC (Dictionary of Food Compounds) IDNDX62-K:DNB30-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008221
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
hazelnut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted almonds
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference