Showing Compound Card for 3-Ethyl-4-vinylpyridine (CDB005639)

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Record Information
Version1.0
Created at2020-04-27 16:40:49 UTC
Updated at2021-01-04 18:49:01 UTC
CannabisDB IDCDB005639
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Ethyl-4-vinylpyridine
Description3-Ethyl-4-vinylpyridine or 4-ethenyl-3-ethylpyridine is an ethylated derivative of 4-vinylpyridine. It is one of several structural isomers of ethylvinylpyridine which is substituted by one ethyl and one vinyl group at different positions of the pyridine ring. 3-Ethyl-4-vinylpyridine belongs to the class of organic compound known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle containing one nitrogen atom and five carbon atoms. 4-vinylpyridine is a colorless liquid and is prepared by the condensation of 4-methylpyridine and formaldehyde ( Ref:DOI ). Ethylvinylpyridines are found in cannabis smoke. 3-Ethyl-4-vinylpyridine is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H11N
Average Molecular Weight133.19
Monoisotopic Molecular Weight133.0891
IUPAC Name4-ethenyl-3-ethylpyridine
Traditional Name4-ethenyl-3-ethylpyridine
CAS Registry NumberNot Available
SMILES
CCC1=C(C=C)C=CN=C1
InChI Identifier
InChI=1S/C9H11N/c1-3-8-5-6-10-7-9(8)4-2/h3,5-7H,1,4H2,2H3
InChI KeyAXSCUMTZULTSIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • 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
logP2.67ALOGPS
logP2.45ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)5.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.23 m³·mol⁻¹ChemAxon
Polarizability15.39 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 ID10612924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15752789
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available