Record Information
Version1.0
Creation date2010-04-08 22:06:14 UTC
Update date2019-11-26 03:00:00 UTC
Primary IDFDB004416
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylpyridine
Description3-methylpyridine, also known as 3-picoline or 3-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. 3-methylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 3-methylpyridine can be found in sweet orange and tea, which makes 3-methylpyridine a potential biomarker for the consumption of these food products. 3-methylpyridine can be found primarily in saliva. 3-Methylpyridine or 3-picoline, is an organic compound with formula 3-CH3C5H4N. It is one of three positional isomers of methylpyridine, whose structures vary according to where the methyl group is attached around the pyridine ring. This colorless liquid is a precursor to pyridine derivatives that have applications in the pharmaceutical and agricultural industries. Like pyridine, 3-methylpyridine is a colorless liquid with a strong odor and is classified as a weak base .
CAS Number108-99-6
Structure
Thumb
Synonyms
SynonymSource
3-MepyChEBI
3-PicolineChEBI
beta-PicolineChEBI
m-MethylpyridineChEBI
m-PicolineChEBI
b-PicolineGenerator
Β-picolineGenerator
β-methylpyridinebiospider
β-picolinebiospider
3-Methyl pyridinebiospider
3-Methylpyridinebiospider
3-Pyridylmethyl radicalbiospider
5-Methylpyridinebiospider
B-picolinebiospider
Beta-methylpyridinebiospider
Beta-picolinebiospider
M-methylpyridinebiospider
M-picolinebiospider
m-Picoline [UN2313] [Flammable liquid]biospider
Meta-methylpyridinebiospider
Pyridine, 3-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility197 g/LALOGPS
logP1.11ALOGPS
logP1.27ChemAxon
logS0.33ALOGPS
pKa (Strongest Basic)5.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.94 m³·mol⁻¹ChemAxon
Polarizability10.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7N
IUPAC name3-methylpyridine
InChI IdentifierInChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
InChI KeyITQTTZVARXURQS-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CN=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:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-18.1 oC
Boiling PointNot Available
Experimental Water Solubility4th ed, 20:644 (1996)]
Experimental logP1.20HANSCH,C ET AL. (1995)
Experimental pKa5.63
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
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-5fb57b3d6b75f2db13ceSpectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-66864d74d8303f94af13Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-6547e160a6da43a20e11Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-759c5b98b6c617c91a18Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f5d09461ea2a38433f8fSpectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-5fb57b3d6b75f2db13ceSpectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-66864d74d8303f94af13Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-6547e160a6da43a20e11Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-759c5b98b6c617c91a18Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f5d09461ea2a38433f8fSpectrum
Predicted GC-MS3-Methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-f6fe3e5eff0b70caf9dfSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-e1e55a4a73fed6611540Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2bd650731ad9e5518109Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-55acc7495020901c24efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-5d5495ca47309e6ea21cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d85c0691680bf01565edSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-487e134234972a5ca7c0Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7970
Pubchem Substance IDNot Available
ChEBI ID32546
Phenol-Explorer IDNot Available
DrugBank IDDB01996
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID3-METHYL-PYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
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).