Showing Compound Card for 3-Ethyl pyridine (CDB005388)

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Record Information
Version1.0
Created at2020-04-27 16:15:36 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005388
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Ethyl pyridine
Description3-Ethylpyridine belongs to the class of organic compounds known as pyridines and derivatives. 3-Ethylpyridine is an ethylated derivative of pyridine in which an ethyl group is substituted on pyridine ring. 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. 3-Ethylpyridine is a strong base with a tobacco, oakmoss, leathery odor and a caramelly, roasted hazelnut taste ( Ref:DOI ). 3-Ethylpyridine has been detected in cooked chicken, cooked beef, alcoholic beverages, dried bonito, krill, shellfish, black tea, tea leaf and Virginia tobacco, coffee and coffee products ( Ref:DOI ) . This could make 3-ethylpyridine a potential biomarker for the consumption of these foods. 3-Ethylpyridine is one of 599 additives in cigarettes submitted to the United States Department of Health and Human Services in April 1994 (PMID: 17666709 ). 3-Ethylpyridine is a constituent of cannabis. It is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-Ethyl-pyridineChEMBL, HMDB
5-EthylpyridineHMDB
beta-EthylpyridineHMDB
beta-LutidineHMDB
FEMA 3394HMDB
Chemical FormulaC7H9N
Average Molecular Weight107.15
Monoisotopic Molecular Weight107.0735
IUPAC Name3-ethylpyridine
Traditional Name3-ethylpyridine
CAS Registry Number536-78-7
SMILES
CCC1=CN=CC=C1
InChI Identifier
InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3
InChI KeyMFEIKQPHQINPRI-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
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-76.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility370 mg/mL at 196 °CNot Available
logP1.66Not Available
Predicted Properties
PropertyValueSource
logP1.63ALOGPS
logP1.71ChemAxon
logS-0.13ALOGPS
pKa (Strongest Basic)5.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.54 m³·mol⁻¹ChemAxon
Polarizability12.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Ethyl pyridine, non-derivatized, GC-MS Spectrumsplash10-054o-9200000000-c85443d03c0dad8ae6cdSpectrum
GC-MS3-Ethyl pyridine, non-derivatized, GC-MS Spectrumsplash10-0a4l-9300000000-3d7643270a02c984a0d8Spectrum
GC-MS3-Ethyl pyridine, non-derivatized, GC-MS Spectrumsplash10-054o-9200000000-c85443d03c0dad8ae6cdSpectrum
GC-MS3-Ethyl pyridine, non-derivatized, GC-MS Spectrumsplash10-0a4l-9300000000-3d7643270a02c984a0d8Spectrum
Predicted GC-MS3-Ethyl pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9300000000-5f81698cf846465a7786Spectrum
Predicted GC-MS3-Ethyl pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Ethyl pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-29fa911bd15c8e816b3b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-25cdee524dada460c75b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ugi-9000000000-b571c0a253d4436cb32c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-9304cd8285532c7befef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-5f0c80a15152112918e42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-9100000000-05c100fbc8efaa7ee6462016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-95c37ad0f0f4fd79f7e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9800000000-6cbd189a7de0e50720ff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-e4cab07afadca54be2fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-8be2dce44393335479be2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9500000000-7a134d7e8458a43c62d22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fw9-9000000000-8289d157bf0984e5bea92021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029734
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000930
KNApSAcK IDNot Available
Chemspider ID21105905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10823
PDB IDNot Available
ChEBI ID127904
References
General References
  1. Rabinoff M, Caskey N, Rissling A, Park C: Pharmacological and chemical effects of cigarette additives. Am J Public Health. 2007 Nov;97(11):1981-91. doi: 10.2105/AJPH.2005.078014. Epub 2007 Jul 31. [PubMed:17666709 ]