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Showing Compound 4-Methylpyridine (FDB004424)

Record Information
Version1.0
Creation date2010-04-08 22:06:14 UTC
Update date2019-11-26 03:00:01 UTC
Primary IDFDB004424
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylpyridine
Description4-methylpyridine, also known as 4-mepy or 4-picoline, 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. 4-methylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 4-methylpyridine can be found in fig and tea, which makes 4-methylpyridine a potential biomarker for the consumption of these food products. 4-methylpyridine is the organic compound with the formula CH3C5H4N. It is one of the three isomers of methylpyridine. This pungent liquid is a building block for the synthesis of other heterocyclic compounds. Its conjugate acid, the 4-methylpyridinium ion, has a pKa of 5.98, about 0.7 units above that of pyridine itself .
CAS Number108-89-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
4-MepyChEBI
4-PicolineChEBI
gamma-PicolineChEBI
p-MethylpyridineChEBI
p-PicolineChEBI
g-PicolineGenerator
Γ-picolineGenerator
4-MethylpyridiniumMeSH
«gamma»-methylpyridinebiospider
«gamma»-picolinebiospider
4-METHYL-PYRIDINE (GAMMA-PICOLINE)biospider
4-Methylpyridinebiospider
4-Picoline (8CI)biospider
4-Pyridylmethylbiospider
4-Pyridylmethyl chloridebiospider
G-picolinebiospider
Gamma-methylpyridinebiospider
Gamma-picolinebiospider
Methyl, 4-pyridinyl-biospider
P-methylpyridinebiospider
P-picolinebiospider
p-Picoline [UN2313] [Flammable liquid]biospider
Para-methylpyridinebiospider
Pyridine, 4-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility195 g/LALOGPS
logP1.14ALOGPS
logP1.27ChemAxon
logS0.32ALOGPS
pKa (Strongest Basic)5.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.94 m³·mol⁻¹ChemAxon
Polarizability10.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7N
IUPAC name4-methylpyridine
InChI IdentifierInChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
InChI KeyFKNQCJSGGFJEIZ-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=NC=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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point3.66 oC
Boiling PointNot Available
Experimental Water Solubility4th ed, 20:644 (1996)]
Experimental logP1.22HANSCH,C ET AL. (1995)
Experimental pKa5.98
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-0006-9000000000-cf6d2b1f296868a41fb02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-0006-9000000000-f28b5acf237330db39cd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 20V, positivesplash10-0006-9000000000-c377759a238292231de92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0006-9000000000-5a45b3d162e01c64295f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0006-9000000000-73a8d82a235aa15b5cbb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0006-9000000000-116bd856759c69e363022020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 6V, positivesplash10-004i-9000000000-3bf262f96423e85a17562020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-90c0f2706e4d91aa25982016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2803318666b1703a07c22016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-93a6b6d38867054d253a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-78c945aa8b292854c0e42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-b8d4f86ab1fdd2fb00512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8a769e961f6c29cb459c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-d2c754e54d63cb0d96d52021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9000000000-9f5aca8f2ce69a372ce12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-9000000000-9e4c76f82fdbbf010b1c2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb9782021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb9782021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f4ea495fc86cef6b3c172021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7963
Pubchem Substance IDNot Available
ChEBI ID32547
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID4-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).