Record Information
Version1.0
Creation date2010-04-08 22:06:13 UTC
Update date2019-11-26 03:00:00 UTC
Primary IDFDB004399
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpyridine
Description2-methylpyridine, also known as 2-picoline or 2-mepy, is a member of the class of compounds known as methylpyridines. Methylpyridines are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2-methylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 2-methylpyridine is a bitter and sweat tasting compound found in tea, which makes 2-methylpyridine a potential biomarker for the consumption of this food product. 2-methylpyridine can be found primarily in saliva. 2-methylpyridine exists in all eukaryotes, ranging from yeast to humans. 2-Methylpyridine, or 2-picoline, is the compound described with formula C6H7N. 2-Picoline is a colorless liquid that has an unpleasant odor similar to pyridine. It is mainly used to make vinylpyridine and the agrichemical nitrapyrin .
CAS Number109-06-8
Structure
Thumb
Synonyms
SynonymSource
2-MepyChEBI
2-PicolineChEBI
alpha-PicolineChEBI
O-MethylpyridineChEBI
O-PicolineChEBI
a-PicolineGenerator
Α-picolineGenerator
2-Picolinium bromideMeSH
α-methylpyridinebiospider
α-picolinebiospider
2-Methylpyridinebiospider
Alpha-methylpyridinebiospider
Alpha-picolinebiospider
O-methylpyridinebiospider
O-picolinebiospider
Picolinebiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H7N
IUPAC name2-methylpyridine
InChI IdentifierInChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
InChI KeyBSKHPKMHTQYZBB-UHFFFAOYSA-N
Isomeric SMILESCC1=NC=CC=C1
Average Molecular Weight93.1265
Monoisotopic Molecular Weight93.057849229
Classification
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
Ontology
Disposition

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-66.7 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mLRIDDICK,JA et al. (1986)
Experimental logP1.11HANSCH,C ET AL. (1995)
Experimental pKa6
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot 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 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
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC14447
Pubchem Compound ID7975
Pubchem Substance IDNot Available
ChEBI ID50415
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID2-METHYL-PYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID109-06-8
GoodScent IDrw1180531
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
sweat
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).