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Showing Compound 2-Ethoxy-5-methylpyrazine (FDB019839)

Record Information
Version1.0
Creation date2010-04-08 22:14:37 UTC
Update date2015-07-21 06:39:02 UTC
Primary IDFDB019839
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethoxy-5-methylpyrazine
Description2-Ethoxy-5-methylpyrazine 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. 2-Ethoxy-5-methylpyrazine is a nutty and roasted tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-5-methylpyrazine.
CAS Number67845-34-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Ethoxy-5-methyl-pyrazineHMDB
5-Ethoxy-2-methylpyrazineHMDB
Pyrazine, 5-ethoxy-2-methylHMDB
2-Ethoxy-5-methylpyrazinedb_source
Pyrazine, 2-ethoxy-5-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility149 g/LALOGPS
logP1.68ALOGPS
logP0.46ChemAxon
logS0.03ALOGPS
pKa (Strongest Basic)0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.86 m³·mol⁻¹ChemAxon
Polarizability14.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10N2O
IUPAC name2-ethoxy-5-methylpyrazine
InChI IdentifierInChI=1S/C7H10N2O/c1-3-10-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3
InChI KeyMGDMTRSONRZXOH-UHFFFAOYSA-N
Isomeric SMILESCCOC1=NC=C(C)N=C1
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
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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 PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethoxy-5-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0r2i-9400000000-625a931b06247db4e3acSpectrum
Predicted GC-MS2-Ethoxy-5-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethoxy-5-methylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-ae18d456cef23187b4b42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-f155e9e1fc398012fb1a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-61175bfd2ea58718ca252017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-9bdcbd2bc4de30619f4c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9000000000-ab372ab457d8a017925f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-05b95a77ee793b3c8e382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-61258ea2cdc6b154affd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-37808d4ad9361fbfed3f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-5baa7c12e5c751967d892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-1900000000-2876f75ac92fe924da822021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5900000000-a90cf62a7111743efd382021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-1cd90a6b1cc19b7416f72021-09-25View Spectrum
NMRNot Available
ChemSpider ID95320
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID105758
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40142
CRC / DFC (Dictionary of Food Compounds) IDNDX60-I:MCY46-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1381331
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
nutty
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference