Showing Compound 2-Ethylpyridine (FDB004395)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:13 UTC

Update date

2019-11-26 02:59:59 UTC

Primary ID

FDB004395

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethylpyridine

Description

2-ethylpyridine belongs to pyridines and derivatives class of compounds. Those are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-ethylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 2-ethylpyridine is a grassy and green tasting compound found in tea, which makes 2-ethylpyridine a potential biomarker for the consumption of this food product.

CAS Number

100-71-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Ethyl-pyridine	ChEMBL
α-ethylpyridine	biospider
2-Ethylpyridine	biospider
Alpha-ethylpyridine	biospider
Ethylpyridine	biospider

Predicted Properties

Property	Value	Source
Water Solubility	85.6 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.59	ChemAxon
logS	-0.1	ALOGPS
pKa (Strongest Basic)	5.64	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	33.12 m³·mol⁻¹	ChemAxon
Polarizability	12.32 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

C7H9N

IUPAC name

2-ethylpyridine

InChI Identifier

InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3

InChI Key

NRGGMCIBEHEAIL-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC=CC=N1

Average Molecular Weight

107.1531

Monoisotopic Molecular Weight

107.073499293

Classification

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
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

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-63.1 oC
Boiling Point	Not Available
Experimental Water Solubility	340 mg/mL at -5 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	1.69	HANSCH,C ET AL. (1995)
Experimental pKa	5.89
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Ethylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9400000000-7777013865286f9a2464	Spectrum
Predicted GC-MS	2-Ethylpyridine, 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	splash10-0a4i-0900000000-2c8df97f72532a02af70	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-aadb5d516d25b73b48ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ziu-9000000000-3aac11d3b821ad9727ae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-9304cd8285532c7befef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-7b5adad5ae293702ef04	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9100000000-faf4a6103be6032c20d3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-94f0026239e7c9eac151	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9400000000-c05a11b9fbe9429f80e1	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9000000000-372d9cd7e7abcb459d83	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-95c37ad0f0f4fd79f7e2	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-e6ddebbb1c676f1fa868	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0h00-9200000000-04230f03222998e0b849	2021-10-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7523

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

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-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

100-71-0

GoodScent ID

rw1175671

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