2-ACETYLPYRIDINE (CHEM004609)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:37 UTC
Update Date2016-11-09 01:09:23 UTC
Accession NumberCHEM004609
Identification
Common Name2-ACETYLPYRIDINE
ClassSmall Molecule
Description2-Acetylpyridine is found in alcoholic beverages. Organoleptic. 2-Acetylpyridine is a flavouring agent. 2-Acetylpyridine is present in wheat bread, cooked beef, roast lamb, grape brandies, roast peanut, roast filbert, beer, cocoa, black tea, coriander seed and other foodstuffs.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl 2-pyridyl ketoneMeSH
1-(2-Pyridinyl)-ethanoneHMDB
1-(2-Pyridinyl)ethanoneHMDB
1-(2-Pyridinyl)ethanone, 9ciHMDB
1-Pyridin-2-ylethanoneHMDB
2-AcetopyridineHMDB
2-AcetyIpyridineHMDB
2-Pyridyl methyl ketoneHMDB
Acetyl pyridineHMDB
AcetylpyridineHMDB
FEMA 3251HMDB
Ketone, methyl 2-pyridylHMDB
2-AcetylpyridineMeSH
Chemical FormulaC7H7NO
Average Molecular Mass121.137 g/mol
Monoisotopic Mass121.053 g/mol
CAS Registry Number1122-62-9
IUPAC Name1-(pyridin-2-yl)ethan-1-one
Traditional Name2-acetylpyridine
SMILESCC(=O)C1=CC=CC=N1
InChI IdentifierInChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
InChI KeyAJKVQEKCUACUMD-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl 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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility134 g/LALOGPS
logP0.69ALOGPS
logP0.7ChemAxon
logS0.04ALOGPS
pKa (Strongest Acidic)14.99ChemAxon
pKa (Strongest Basic)2.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.93 m³·mol⁻¹ChemAxon
Polarizability12.48 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9300000000-0d834bba3f9c6e058e2cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-41833fa2e94bef5660afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-1900000000-5e7ef5988e05935dcc4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9800000000-161b4b58db44e21d0cccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-c10cd8e41704ea241468Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-d70289536423415bdedfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9200000000-280b4b5f0c9c9a1f8d15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9700000000-41c3d6f3bb2dd8b321c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-1af85b219cedb7925571Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9000000000-8dbd4c3365152bc41880Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-9500000000-216b0e493e3721614019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-f20efcc1873157f349c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9000000000-7a9a2dd53d6310d7b675Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035281
FooDB IDFDB013943
Phenol Explorer IDNot Available
KNApSAcK IDC00052620
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Acetylpyridine
Chemspider ID13648
ChEBI IDNot Available
PubChem Compound ID14286
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.