Showing Compound Card for 3-acetyl-2-ethyl-pyridine (CDB005481)

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Record Information
Version1.0
Created at2020-04-27 16:24:53 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005481
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-acetyl-2-ethyl-pyridine
Description3-Acetyl-2-ethyl-pyridine belongs to the class of organic compound known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Acetyl-2-ethyl-pyridine is also a member of the class of compounds known as pyridines and derivatives. 3-Acetyl-2-ethyl-pyridine is one of several acetyl-ethylpyridine isomers with the ethyl and acetyl groups located at different positions around the pyridine ring relative to the pyridyl nitrogen group. 3-acetyl-2-ethyl-pyridine is insoluble (in water) and a moderately basic compound (based on its pKa). 3-Acetyl-2-ethyl-pyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H11NO
Average Molecular Weight149.19
Monoisotopic Molecular Weight149.0841
IUPAC Name1-(2-ethylpyridin-3-yl)ethan-1-one
Traditional Name1-(2-ethylpyridin-3-yl)ethanone
CAS Registry NumberNot Available
SMILES
CCC1=C(C=CC=N1)C(C)=O
InChI Identifier
InChI=1S/C9H11NO/c1-3-9-8(7(2)11)5-4-6-10-9/h4-6H,3H2,1-2H3
InChI KeyWLMSNMGGIQCGKW-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
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
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
logP1.59ALOGPS
logP1.15ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)15.69ChemAxon
pKa (Strongest Basic)4.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.52 m³·mol⁻¹ChemAxon
Polarizability16.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29778513
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70037060
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available