Showing Compound Card for 2-Ethyl-5-methylpyridine (CDB005386)

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Record Information
Version1.0
Created at2020-04-27 16:15:25 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005386
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethyl-5-methylpyridine
Description2-Ethyl-5-methylpyridine, also known as 5-methyl-2-ethyl pyridine or 6-ethyl-3-picoline, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2-Ethyl-5-methylpyridine is a strong base and has been detected in coffee and coffee products and cooked shrimp. This could make 2-ethyl-5-methylpyridine a potential biomarker for the consumption of these foods. 2-Ethyl-5-methylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Methyl-2-ethyl pyridineHMDB
6-Ethyl-3-picolineHMDB
Chemical FormulaC8H11N
Average Molecular Weight121.18
Monoisotopic Molecular Weight121.0891
IUPAC Name2-ethyl-5-methylpyridine
Traditional Name2-ethyl-5-methylpyridine
CAS Registry Number18113-81-0
SMILES
CCC1=NC=C(C)C=C1
InChI Identifier
InChI=1S/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3
InChI KeyCOHDGTRFTKHYSJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • 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

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
logP2.17ALOGPS
logP2.1ChemAxon
logS-0.58ALOGPS
pKa (Strongest Basic)6.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.16 m³·mol⁻¹ChemAxon
Polarizability14.47 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-MS2-Ethyl-5-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fu-8900000000-b22a4784728dc164d25dSpectrum
Predicted GC-MS2-Ethyl-5-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl-5-methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-73699daa25d3df040ee82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-e2f8a629b55f8e4934142017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9200000000-34a0c70dcc82a8f120852017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-c75a39049689ae98b1e82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-afa19d1cc4358f9717bd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9300000000-1625ce7e2c86fd82b1892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-bbf4344378f376692fea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-6900000000-c2f5cc191cfdbcde12f82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-2b7a51a592b2ff2e12052021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-b26f5259f37ea9dd681c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-e16cb264e382c3c008222021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-52b57c6fbca3885f69602021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0040041
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019728
KNApSAcK IDNot Available
Chemspider ID453160
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519519
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available