Showing Compound 2-Acetylpyridine (FDB013943)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:59 UTC

Update date

2019-11-26 03:09:19 UTC

Primary ID

FDB013943

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Acetylpyridine

Description

2-Acetylpyridine belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylpyridine is a chip, corn, and fatty tasting compound. 2-Acetylpyridine is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). 2-Acetylpyridine has also been detected, but not quantified in, several different foods, such as cocoa beans (Theobroma cacao), cocoa and cocoa products, teas (Camellia sinensis), tortilla chip, and alcoholic beverages. This could make 2-acetylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetylpyridine.

CAS Number

1122-62-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1-(2-Pyridinyl)-ethanone	HMDB
1-(2-Pyridinyl)ethanone	HMDB
1-(2-Pyridinyl)ethanone, 9ci	HMDB
1-(2-Pyridinyl)ethanone, 9CI	db_source
1-Pyridin-2-ylethanone	HMDB
1-pyridin-2-ylethanone	biospider
2-Acetopyridine	HMDB
2-AcetyIpyridine	HMDB
2-Acetylpyridine	MeSH
2-Pyridyl methyl ketone	HMDB

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	134 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.7	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	14.99	ChemAxon
pKa (Strongest Basic)	2.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.96 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.93 m³·mol⁻¹	ChemAxon
Polarizability	12.48 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

C7H7NO

IUPAC name

1-(pyridin-2-yl)ethan-1-one

InChI Identifier

InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

InChI Key

AJKVQEKCUACUMD-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C1=CC=CC=N1

Average Molecular Weight

121.1366

Monoisotopic Molecular Weight

121.052763851

Classification

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
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

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 192°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	0.85	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 2.64 (25°)	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.41%; H 5.82%; N 11.56%; O 13.21%	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-Acetylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9300000000-0d834bba3f9c6e058e2c	Spectrum
Predicted GC-MS	2-Acetylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Acetylpyridine, 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-0900000000-41833fa2e94bef5660af	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-1900000000-5e7ef5988e05935dcc4d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9800000000-161b4b58db44e21d0ccc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-c10cd8e41704ea241468	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3900000000-d70289536423415bdedf	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9200000000-280b4b5f0c9c9a1f8d15	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9700000000-41c3d6f3bb2dd8b321c7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-1af85b219cedb7925571	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9000000000-8dbd4c3365152bc41880	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-9500000000-216b0e493e3721614019	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-f20efcc1873157f349c8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9000000000-7a9a2dd53d6310d7b675	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13648

ChEMBL ID

CHEMBL11945

KEGG Compound ID

Not Available

Pubchem Compound ID

14286

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35281

CRC / DFC (Dictionary of Food Compounds) ID

JKX15-D:JKX15-D

EAFUS ID

Dr. Duke ID

2-ACETYL-PYRIDINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

1122-62-9

GoodScent ID

rw1012221

SuperScent ID

14286

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

Processing...

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
chip	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
heavy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
popcorn	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.
tobacco	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.