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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:54 UTC
Update Date2019-07-23 06:12:37 UTC
HMDB IDHMDB0033131
Secondary Accession Numbers
  • HMDB33131
Metabolite Identification
Common Name3-Acetylpyridine
DescriptionOrganoleptic, flavouring ingredient.
Structure
Data?1563862357
Synonyms
ValueSource
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
Chemical FormulaC7H7NO
Average Molecular Weight121.1366
Monoisotopic Molecular Weight121.052763851
IUPAC Name1-(pyridin-3-yl)ethan-1-one
Traditional Name3-acetylpyridine
CAS Registry Number350-03-8
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 KeyWEGYGNROSJDEIW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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 ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point13.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.43Not 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pkc-9600000000-df5d8042490bd3f644a1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-1c01003ae76a9001d0e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-9a277652d37a9de4ee01JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9400000000-f885609eeda51ccb3f36JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-62499f33f4497856efa5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-90a6130557aaa07452aeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-53243e78c498d89df7b8JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011132
KNApSAcK IDNot Available
Chemspider ID13856009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9589
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .