Record Information
Version1.0
Creation date2010-04-08 22:10:59 UTC
Update date2018-05-29 18:28:16 UTC
Primary IDFDB013943
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetylpyridine
Description2-Acetylpyridine, also known as fema 3251, 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 moderately basic compound (based on its pKa). 2-Acetylpyridine is a chip, corn, and fatty tasting compound. 2-Acetylpyridine is found, on average, in the highest concentration in kohlrabis. 2-Acetylpyridine has also been detected, but not quantified in, several different foods, such as alcoholic beverages, tea, cocoa and cocoa products, nuts, and cereals and cereal products. This could make 2-acetylpyridine a potential biomarker for the consumption of these foods.
CAS Number1122-62-9
Structure
Thumb
Synonyms
SynonymSource
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
Methyl 2-pyridyl ketoneHMDB
2-AcetylpyridineMeSH
1-(2-Pyridinyl)ethanone, 9CIdb_source
1-pyridin-2-ylethanonebiospider
Ethanone, 1-(2-pyridinyl)-biospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H7NO
IUPAC name1-(pyridin-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
InChI KeyAJKVQEKCUACUMD-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CC=CC=N1
Average Molecular Weight121.1366
Monoisotopic Molecular Weight121.052763851
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.
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.41%; H 5.82%; N 11.56%; O 13.21%DFC
Melting PointNot Available
Boiling PointBp 192°DFC
Experimental Water SolubilityNot Available
Experimental logP0.85HANSCH,C ET AL. (1995)
Experimental pKapKa 2.64 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5203DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9300000000-0d834bba3f9c6e058e2cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-41833fa2e94bef5660afJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-1900000000-5e7ef5988e05935dcc4dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9800000000-161b4b58db44e21d0cccJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-c10cd8e41704ea241468JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-d70289536423415bdedfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9200000000-280b4b5f0c9c9a1f8d15JSpectraViewer
ChemSpider ID13648
ChEMBL IDCHEMBL11945
KEGG Compound IDNot Available
Pubchem Compound ID14286
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35281
CRC / DFC (Dictionary of Food Compounds) IDJKX15-D:JKX15-D
EAFUS ID50
Dr. Duke ID2-ACETYL-PYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1122-62-9
GoodScent IDrw1012221
SuperScent ID14286
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
popcorn
  1. 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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
heavy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).