3-ACETYLPYRIDINE (CHEM004610)

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 NumberCHEM004610
Identification
Common Name3-ACETYLPYRIDINE
ClassSmall Molecule
DescriptionOrganoleptic, flavouring ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Pyridin-3-yl-ethanoneMeSH
1-(3-Pyridenyl)ethanoneHMDB
1-(3-Pyridinyl)-ethanoneHMDB
1-(3-Pyridinyl)ethanoneHMDB
1-(3-Pyridinyl)ethanone, 9ciHMDB
1-Pyridin-3-ylethanoneHMDB
3-AcetopyridineHMDB
3-Acetyl-pyridineHMDB
3-Pyridyl methyl ketoneHMDB
beta -AcetylpyridineHMDB
beta-AcetylpyridineHMDB
C7H7NOHMDB
FEMA 3424HMDB
Ketone, methyl 3-pyridylHMDB
Methyl 3-pyridyl ketoneHMDB
Methyl beta -pyridyl ketoneHMDB
Methyl pyridyl ketoneHMDB
MP Silica TLCHMDB
PYRIDINE,3-acetylHMDB
3-AcetylpyridineMeSH
Chemical FormulaC7H7NO
Average Molecular Mass121.137 g/mol
Monoisotopic Mass121.053 g/mol
CAS Registry Number350-03-8
IUPAC Name1-(pyridin-3-yl)ethan-1-one
Traditional Name3-acetylpyridine
SMILESCC(=O)C1=CN=CC=C1
InChI IdentifierInChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChI KeyWEGYGNROSJDEIW-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 Solubility147 g/LALOGPS
logP0.45ALOGPS
logP0.31ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)3.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.3 m³·mol⁻¹ChemAxon
Polarizability12.39 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, Positivesplash10-0pkc-9600000000-df5d8042490bd3f644a1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-1c01003ae76a9001d0e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-9a277652d37a9de4ee01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9400000000-f885609eeda51ccb3f36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-62499f33f4497856efa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-90a6130557aaa07452aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-53243e78c498d89df7b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9700000000-8bb174156fc0980cef3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-8c012136c073bcee0a70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-8163b483004d382d118cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-6900000000-7e6168d2404ba05754c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-801fa2364794501bc17eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-9000000000-525a18e21aee0999299aSpectrum
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 IDHMDB0033131
FooDB IDFDB011132
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Acetylpyridine
Chemspider ID13856009
ChEBI IDNot Available
PubChem Compound ID9589
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.