ContaminantDB: 3-ACETYLPYRIDINE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:52:37 UTC

Update Date

2026-08-24 07:26:26 UTC

Accession Number

CHEM004610

Identification

Common Name

3-ACETYLPYRIDINE

Class

Small Molecule

Description

3-ACETYLPYRIDINE is an organic compound with the formula C7H7NO and an average molecular weight of 121.14 g/mol. 3-ACETYLPYRIDINE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound is utilized as a fragrance, as well as a nutrient and flavouring agent. It is found in or released from nine recorded sources across various categories. Within household cleaning and consumer products, it is associated with perfumes in soaps and detergents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and tobacco smoke filters. In the context of food, food processing, and cookware, it is used in food preservation. Additionally, it is found in electrical and electronic equipment, specifically in electrodes, discharge lamps, and electrically stimulated smoking devices.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-Pyridin-3-yl-ethanone	MeSH
1-(3-Pyridenyl)ethanone	HMDB
1-(3-Pyridinyl)-ethanone	HMDB
1-(3-Pyridinyl)ethanone	HMDB
1-(3-Pyridinyl)ethanone, 9ci	HMDB
1-Pyridin-3-ylethanone	HMDB
3-Acetopyridine	HMDB
3-Acetyl-pyridine	HMDB
3-Pyridyl methyl ketone	HMDB
beta -Acetylpyridine	HMDB
beta-Acetylpyridine	HMDB
C7H7NO	HMDB
FEMA 3424	HMDB
Ketone, methyl 3-pyridyl	HMDB
Methyl 3-pyridyl ketone	HMDB
Methyl beta -pyridyl ketone	HMDB
Methyl pyridyl ketone	HMDB
MP Silica TLC	HMDB
PYRIDINE,3-acetyl	HMDB
3-Acetylpyridine	MeSH

Chemical Formula

C₇H₇NO

Average Molecular Mass

121.137 g/mol

Monoisotopic Mass

121.053 g/mol

CAS Registry Number

350-03-8

IUPAC Name

1-pyridin-3-ylethanone

Traditional Name

3-acetylpyridine

SMILES

CC(=O)C1=CN=CC=C1

InChI Identifier

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

InChI Key

WEGYGNROSJDEIW-UHFFFAOYSA-N

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	147 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.31	ChemAxon
logS	0.08	ALOGPS
pKa (Strongest Acidic)	15.55	ChemAxon
pKa (Strongest Basic)	3.82	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	34.3 m³·mol⁻¹	ChemAxon
Polarizability	12.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pkc-9600000000-df5d8042490bd3f644a1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-1c01003ae76a9001d0e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-9a277652d37a9de4ee01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9400000000-f885609eeda51ccb3f36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-62499f33f4497856efa5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3900000000-90a6130557aaa07452ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-53243e78c498d89df7b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9700000000-8bb174156fc0980cef3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-8c012136c073bcee0a70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-8163b483004d382d118c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-6900000000-7e6168d2404ba05754c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-801fa2364794501bc17e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-9000000000-525a18e21aee0999299a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033131

FooDB ID

FDB011132

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

2-Acetylpyridine

Chemspider ID

13856009

ChEBI ID

Not Available

PubChem Compound ID

9589

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3-ACETYLPYRIDINE (CHEM004610)

Structure for CHEM004610: 3-ACETYLPYRIDINE