Showing Compound 2-Ethyl-5-methylpyridine (FDB019728)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:33 UTC

Update date

2019-11-26 03:17:48 UTC

Primary ID

FDB019728

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethyl-5-methylpyridine

Description

2-Ethyl-5-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. 2-Ethyl-5-methylpyridine has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, crustaceans, and robusta coffees (Coffea canephora). This could make 2-ethyl-5-methylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-5-methylpyridine.

CAS Number

18113-81-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	32.1 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.1	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Basic)	6.06	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	38.16 m³·mol⁻¹	ChemAxon
Polarizability	14.47 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

2-ethyl-5-methylpyridine

InChI Identifier

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

InChI Key

COHDGTRFTKHYSJ-UHFFFAOYSA-N

Isomeric SMILES

CCC1=NC=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

Source:

Food

Biological:

Animal

Plant:

Coffea

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 62-63°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.29%; H 9.15%; N 11.56%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Ethyl-5-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fu-8900000000-b22a4784728dc164d25d	Spectrum
Predicted GC-MS	2-Ethyl-5-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Ethyl-5-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-0900000000-73699daa25d3df040ee8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-e2f8a629b55f8e493414	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9200000000-34a0c70dcc82a8f12085	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-c75a39049689ae98b1e8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-afa19d1cc4358f9717bd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9300000000-1625ce7e2c86fd82b189	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-bbf4344378f376692fea	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-6900000000-c2f5cc191cfdbcde12f8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-2b7a51a592b2ff2e1205	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-b26f5259f37ea9dd681c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-e16cb264e382c3c00822	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-52b57c6fbca3885f6960	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

453160

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

519519

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40041

CRC / DFC (Dictionary of Food Compounds) ID

MCQ64-L:MCQ64-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

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

Not Available

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

Show entries

Search:

Food	Content Range	Average	Reference

Arabica coffee	Expected but not quantified	Not Available	DFC CODES
Robusta coffee	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 2 of 2 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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Ethyl-5-methylpyridine (FDB019728)

Structure for FDB019728 (2-Ethyl-5-methylpyridine)