Record Information
Version1.0
Creation date2010-04-08 22:12:12 UTC
Update date2019-11-26 03:12:41 UTC
Primary IDFDB016055
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-4-methylpyridine
Description2-Acetyl-4-methylpyridine 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-Acetyl-4-methylpyridine has been detected, but not quantified in, fruits. This could make 2-acetyl-4-methylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-4-methylpyridine.
CAS Number59576-26-0
Structure
Thumb
Synonyms
SynonymSource
1-(4-Methyl-2-pyridinyl)ethanone, 9ciHMDB
2-Acetyl-4-picolineHMDB
Methyl 4-methyl-2-pyridyl ketone, 8ciHMDB
1-(4-Methyl-2-pyridinyl)ethanone, 9CIdb_source
Methyl 4-methyl-2-pyridyl ketone, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility61.7 g/LALOGPS
logP1.07ALOGPS
logP1.21ChemAxon
logS-0.34ALOGPS
pKa (Strongest Acidic)15.01ChemAxon
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.97 m³·mol⁻¹ChemAxon
Polarizability14.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H9NO
IUPAC name1-(4-methylpyridin-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
InChI KeyHRVQMQWVGKYDCF-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=NC=CC(C)=C1
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
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
  • Methylpyridine
  • 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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.09%; H 6.71%; N 10.36%; O 11.84%DFC
Melting PointMp 33-34°DFC
Boiling PointBp15 95-97°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Acetyl-4-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-d40ae24447e2292a6121Spectrum
Predicted GC-MS2-Acetyl-4-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Acetyl-4-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-fb0f47044e3aa749d3f12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1900000000-cbc7a8a075f2d57a29f12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-5900000000-3ecb7217a576c6c9373b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-d821db34ce23d98fe9042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3900000000-409260f7a71cef2865dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-d2c787996f0b0ec674382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9700000000-5b2d8ae5f27e9a9d069f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-a10ecd1e9e8a29fee0732021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-36780dde3c4912c82eb32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3900000000-9b77f2120a4d2d29e30d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-fe8286dfb17ee8f3b2642021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-b2e325c343c8f402da112021-09-24View Spectrum
NMRNot Available
ChemSpider ID490943
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID564760
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37071
CRC / DFC (Dictionary of Food Compounds) IDKMM75-R:KMM75-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference