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2-Ethyl-3,5-dimethylpyrazine (YMDB01441)

Identification
YMDB IDYMDB01441
Name2-Ethyl-3,5-dimethylpyrazine
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description2-Ethyl-3,5-dimethylpyrazine 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. Based on a literature review a significant number of articles have been published on 2-Ethyl-3,5-dimethylpyrazine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 2,6-Dimethyl-3-ethylpyrazine
  • 3-Ethyl-2,6-dimethylpyrazine
  • 3,5-Dimethyl-2-ethylpyrazine
  • Pyrazine, 2,6-dimethyl-3-ethyl-
  • Pyrazine, 3-ethyl-2,6-dimethyl
  • Pyrazine, 3,5-dimethyl-2-ethyl-
  • 2,6-Dimethyl-3-ethyl-pyrazine
  • 2-Ethyl-3,5(6)-dimethyl-pyrazine
  • 2-Ethyl-3,5-dimethyl pyrazine
  • 2-Ethyl-3,5-dimethyl-pyrazine
  • 3,5-Dimethyl-2-ethyl-pyrazine
  • FEMA 3150
CAS number13925-07-0
WeightAverage: 136.1943
Monoisotopic: 136.100048394
InChI KeyJZBCTZLGKSYRSF-UHFFFAOYSA-N
InChIInChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
IUPAC Name2-ethyl-3,5-dimethylpyrazine
Traditional IUPAC Name2-ethyl-3,5-dimethylpyrazine
Chemical FormulaC8H12N2
SMILESCCC1=NC=C(C)N=C1C
Chemical Taxonomy
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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
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
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
Burnt almondsFDB020021
CoffeeFDB020021
PotatoFDB020021
RoastFDB020021
Roasted nutsFDB020021
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-4900000000-cad80e4e02d7ea7b7e06JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e51d3b27b8ac96bfb4d8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-9ecf5427f7487618e3d5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-c5ee63807068795e076bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-dd627822ff8e3d137442JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-4c76b26f8a580b4175d9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0673-9600000000-78bb12fbad1e38534b52JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-78f8c87482f4ec50ab68JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-1d6b9e60caa3824c002bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9000000000-291545cfe146c582d429JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-560d709635c029cd0cbaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-7900000000-b6eee9068b8be68922d1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-5adeb727d2c1b4655123JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0040299
Pubchem Compound ID25916
Kegg IDNot Available
ChemSpider ID24536
FOODB IDFDB020021
Wikipedia IDNot Available
BioCyc IDNot Available