Showing Compound 2-Methylpyridine (FDB004399)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:13 UTC

Update date

2019-11-26 03:00:00 UTC

Primary ID

FDB004399

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpyridine

Description

2-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 Number

109-06-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Mepy	ChEBI
2-Methylpyridine	biospider
2-Picoline	ChEBI
2-Picolinium bromide	MeSH
a-Picoline	Generator
Alpha-methylpyridine	biospider
alpha-Picoline	ChEBI
Alpha-picoline	biospider
O-Methylpyridine	ChEBI
O-methylpyridine	biospider

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	202 g/L	ALOGPS
logP	1.25	ALOGPS
logP	0.89	ChemAxon
logS	0.34	ALOGPS
pKa (Strongest Basic)	5.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	28.49 m³·mol⁻¹	ChemAxon
Polarizability	10.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H7N

IUPAC name

2-methylpyridine

InChI Identifier

InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3

InChI Key

BSKHPKMHTQYZBB-UHFFFAOYSA-N

Isomeric SMILES

CC1=NC=CC=C1

Average Molecular Weight

93.1265

Monoisotopic Molecular Weight

93.057849229

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Methylpyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methylpyridine (CHEBI:50415 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Saliva

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	1.11	HANSCH,C ET AL. (1995)
Experimental pKa	6
Experimental Water Solubility	1000 mg/mL	RIDDICK,JA et al. (1986)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	-66.7 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-fe72c25d1009b547235f	Spectrum
GC-MS	2-Methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b3226bb92643c265010a	Spectrum
GC-MS	2-Methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-30ce30016e1d6ff093c4	Spectrum
GC-MS	2-Methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-fe72c25d1009b547235f	Spectrum
GC-MS	2-Methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b3226bb92643c265010a	Spectrum
GC-MS	2-Methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-30ce30016e1d6ff093c4	Spectrum
Predicted GC-MS	2-Methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-50af54ea2b31ccd52637	Spectrum
Predicted GC-MS	2-Methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-429c60d042b13dee3f46	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-066cbced4cb7fa00c5e5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-140522b8a5b540c862d4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-4a05504f1b23666665c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-6c174dac59b2b8a7f9a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-665c9d9b722ba2305e50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-eef4c1f804c025cbb978	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-eef4c1f804c025cbb978	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-28e713e4d1700d9d0a8b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-06a3d6ebd346da1f3fd2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9000000000-161a475ddb662babf1d5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-a22ea7d81cb55466a048	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C14447

Pubchem Compound ID

7975

Pubchem Substance ID

Not Available

ChEBI ID

50415

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

2-METHYL-PYRIDINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

109-06-8

GoodScent ID

rw1180531

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Corn	Expected but not quantified	Not Available	Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil and corn oil with glycine. J. Agric. Food Chem., 1991, 39 (7), pp 1265-1269. DOI: 10.1021/jf00007a014
Black tea	Expected but not quantified	Not Available	DUKE
Green tea	Expected but not quantified	Not Available	DUKE
Herbal tea	Expected but not quantified	Not Available	DUKE
Red tea	Expected but not quantified	Not Available	DUKE

Showing 1 to 5 of 5 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
bitter	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
sweat	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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.