Showing Compound 5-Ethyl-2-methylpyridine (FDB000925)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:46 UTC

Update date

2019-11-26 02:55:38 UTC

Primary ID

FDB000925

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Ethyl-2-methylpyridine

Description

5-Ethyl-2-methylpyridine 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. 5-Ethyl-2-methylpyridine is a strong, earthy, and nutty tasting compound. 5-Ethyl-2-methylpyridine has been detected, but not quantified in, several different foods, such as red tea, cocoa and cocoa products, green tea, pulses, and black tea. This could make 5-ethyl-2-methylpyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 5-Ethyl-2-methylpyridine.

CAS Number

104-90-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
5-Ethyl-a-picoline	HMDB
5-Ethyl-alpha-picoline	HMDB
Aldehydecollidine	HMDB
FEMA 3546	HMDB
2-Methyl-5-ethylpyridine	MeSH
5-Ethyl-α-picoline	biospider

Predicted Properties

Property	Value	Source
Water Solubility	31.1 g/L	ALOGPS
logP	2.19	ALOGPS
logP	1.84	ChemAxon
logS	-0.59	ALOGPS
pKa (Strongest Basic)	6.19	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	1	ChemAxon
Refractivity	38.13 m³·mol⁻¹	ChemAxon
Polarizability	14.45 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

C8H11N

IUPAC name

5-ethyl-2-methylpyridine

InChI Identifier

InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3

InChI Key

NTSLROIKFLNUIJ-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CN=C(C)C=C1

Average Molecular Weight

121.1796

Monoisotopic Molecular Weight

121.089149357

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 79.29%; H 9.15%; N 11.56%	DFC
Melting Point	-70.9 oC
Boiling Point	Bp 178.3°	DFC
Experimental Water Solubility	12 mg/mL at 20 oC	GOE,GL (1982)
Experimental logP	Not Available
Experimental pKa	pKa 6.51 (20°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d0 0.94	DFC
Refractive Index	n20D 1.4978	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	5-Ethyl-2-methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0ab9-7900000000-e29b4b7d7a232205ca0a	Spectrum
GC-MS	5-Ethyl-2-methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0adi-7900000000-a64ea8a8474480267f8b	Spectrum
GC-MS	5-Ethyl-2-methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0ab9-7900000000-e29b4b7d7a232205ca0a	Spectrum
GC-MS	5-Ethyl-2-methylpyridine, non-derivatized, GC-MS Spectrum	splash10-0adi-7900000000-a64ea8a8474480267f8b	Spectrum
Predicted GC-MS	5-Ethyl-2-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fu-8900000000-f416cbf1ec4b8da3712a	Spectrum
Predicted GC-MS	5-Ethyl-2-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Ethyl-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	splash10-00di-0900000000-0b1f0d7d9177caf54000	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-32c024469cc769ef68b8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-9200000000-69c9b4e305843eb16a8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-3fb27d734ba52be02b26	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-c8abaaea92c1b5d01da1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9700000000-bb7d22631bd86f2f22f6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-300e5678301fe5e998c4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3900000000-44fe0e68dbc7a4f82c09	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-4820028e4434f54c6449	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-7f1ddec209a9c19f8d6e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9200000000-b4442907573bc3a08f9b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-9000000000-035591f2ecbcf20783f2	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105900

ChEMBL ID

CHEMBL227181

KEGG Compound ID

Not Available

Pubchem Compound ID

7728

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29729

CRC / DFC (Dictionary of Food Compounds) ID

BMX10-C:BMX10-C

EAFUS ID

1264

Dr. Duke ID

5-ETHYL-2-METHYL-PYRIDINE|2-METHYL-5-ETHYL-PYRIDINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1008351

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strong	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raw	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.