Showing Compound Card for 4-Acetyl-3-methylpyridine (CDB005453)

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Record Information
Version1.0
Created at2020-04-27 16:22:06 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005453
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Acetyl-3-methylpyridine
Description4-Acetyl-3-methylpyridine, also known as 4-acetyl-3-picoline, 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. 4-Acetyl-3-methylpyridine is a strong basic compound that is soluble in water. 4-Acetyl-3-methylpyridine has been detected in roasted coffee and coffee products making it a potential biomarker for the consumption of these foods. 4-Acetyl-3-methylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(3-Methyl-4-pyridinyl)ethanone, 9ciHMDB
4-Acetyl-3-picolineHMDB
Methyl 3-methyl-4-pyridyl ketone, 8ciHMDB
Chemical FormulaC8H9NO
Average Molecular Weight135.16
Monoisotopic Molecular Weight135.0684
IUPAC Name1-(3-methylpyridin-4-yl)ethan-1-one
Traditional Name1-(3-methylpyridin-4-yl)ethanone
CAS Registry Number82352-00-9
SMILES
CC(=O)C1=C(C)C=NC=C1
InChI Identifier
InChI=1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3
InChI KeyMWTAIRKNMHLZBS-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
  • 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.74ALOGPS
logP0.83ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability14.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Acetyl-3-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9600000000-bd42a34bbc10ea6e2d04Spectrum
Predicted GC-MS4-Acetyl-3-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Acetyl-3-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-a4589c72f5ed9aaf9b512017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-41e40130c7e4c163b5c22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9300000000-ec297f1f22f6b793e24d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2c8b32591d29c91d38df2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-7ff27b0780b7d8b0ab8e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9600000000-9c6286b7e74e902ae7532017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-9800000000-4da14cc69f416886272e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-7900000000-1c5334b8a8e502041cf62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9300000000-8067f9f8f3f2362443132021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-d9188b602ee5d00c1ac02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-f629648bc2226a982c982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0cb2584226b2d5a212fc2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0040224
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019938
KNApSAcK IDNot Available
Chemspider ID10488520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14863276
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available