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Identification
YMDB IDYMDB01458
Name2-methylpyridine
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description2-Methylpyridine, also known as alpha-picoline or 2-mepy, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2-Methylpyridine is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
  • 2-Mepy
  • 2-Methylpyridine
  • 2-Picoline
  • 3-Hydroxy-2-methylpyridine-5-carboxylate
  • alpha-Methylpyridine
  • alpha-Picoline
  • o-Methylpyridine
  • o-Picoline
  • Picoline
  • PICOLINE, alpha
  • Pyridine, 2-methyl-
  • a-Picoline
  • Α-picoline
  • 2-Picolinium bromide
CAS number109-06-8
WeightAverage: 93.1265
Monoisotopic: 93.057849229
InChI KeyBSKHPKMHTQYZBB-UHFFFAOYSA-N
InChIInChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
IUPAC Name2-methylpyridine
Traditional IUPAC Nameα-methylpyridine
Chemical FormulaC6H7N
SMILESCC1=NC=CC=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-66.7 °C
Experimental Properties
PropertyValueReference
Water Solubility1000 mg/mL [RIDDICK,JA et al. (1986)]PhysProp
LogP1.11 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility202 g/LALOGPS
logP1.25ALOGPS
logP0.89ChemAxon
logS0.34ALOGPS
pKa (Strongest Basic)5.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.49 m³·mol⁻¹ChemAxon
Polarizability10.38 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
BitterFDB004399
SweatFDB004399
SMPDB PathwaysNot Available
KEGG Pathways
Vitamin B6 metabolismec00750 Map00750
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fe72c25d1009b547235fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b3226bb92643c265010aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-30ce30016e1d6ff093c4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fe72c25d1009b547235fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b3226bb92643c265010aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-30ce30016e1d6ff093c4JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-50af54ea2b31ccd52637JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-429c60d042b13dee3f46JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-066cbced4cb7fa00c5e5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-140522b8a5b540c862d4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-4a05504f1b23666665c6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-6c174dac59b2b8a7f9a8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-665c9d9b722ba2305e50JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb978JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb978JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-28e713e4d1700d9d0a8bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-06a3d6ebd346da1f3fd2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-161a475ddb662babf1d5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-a22ea7d81cb55466a048JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C 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 ID50415
HMDB IDHMDB0061888
Pubchem Compound ID7975
Kegg IDC01270
ChemSpider ID13839199
FOODB IDFDB004399
Wikipedia2-methylpyridine
BioCyc IDNot Available