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Showing Compound 2-Acetyl-6-methylpyridine (FDB016056)

Record Information
Version1.0
Creation date2010-04-08 22:12:12 UTC
Update date2019-11-26 03:12:41 UTC
Primary IDFDB016056
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-6-methylpyridine
Description2-Acetyl-6-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-6-methylpyridine has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-acetyl-6-methylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-6-methylpyridine.
CAS Number6940-57-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-(6-Methyl-2-pyridinyl)ethanoneHMDB
1-(6-Methyl-2-pyridinyl)ethanone, 9ciHMDB
6-Acetyl-2-picolineHMDB
Ketone, methyl 6-methyl-2-pyridylHMDB
Methyl 6-methyl-2-pyridyl ketone, 8ciHMDB
1-(6-Methyl-2-pyridinyl)ethanone, 9CIdb_source
Methyl 6-methyl-2-pyridyl ketone, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility70.4 g/LALOGPS
logP1.26ALOGPS
logP0.83ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)15.04ChemAxon
pKa (Strongest Basic)3.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.52 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-(6-methylpyridin-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
InChI KeyFPQMUQPPAYCAME-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CC=CC(C)=N1
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 PointNot Available
Boiling PointBp1 46°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-6-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-9dfb6fb1eb4edd705e53Spectrum
Predicted GC-MS2-Acetyl-6-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-c358a07ca663d1be5e3a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-3900000000-3ff2bebeeb3911c137692015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9700000000-2771b62df2c9352938e62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e622e0375aa3e495aaf82015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-4900000000-da02b2353dfae761c2bf2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b38407ed3ec501f2c9622015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-9500000000-f789f4c51f754b5058782021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-999e95adb1c9660bd8592021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b831ab0ef34f44936fe72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9200000000-44127c930fa6364f43022021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-42dde5f5b7b6d78f2b402021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016u-9000000000-7adf3874c152953b41942021-09-23View Spectrum
NMRNot Available
ChemSpider ID122472
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID138872
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37072
CRC / DFC (Dictionary of Food Compounds) IDKMM77-T:KMM77-T
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