Showing Compound Card for 6-METHYLQUINOLINE (CDB005978)

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Record Information
Version1.0
Created at2020-04-27 17:16:45 UTC
Updated at2021-01-04 20:37:47 UTC
CannabisDB IDCDB005978
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name6-METHYLQUINOLINE
Description6-Methylquinoline belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyridine ring to form benzo[b]azabenzene. 6-Methylquinoline is a methylated derivative of quinoline in which a methyl group substituted at position 6. 6-Methylquinoline exists as a pale yellow to amber brown clear liquid that is weakly water soluble. 6-Methylquinoline has a leathery, tobacco, fecal odor and has a phenolic or anisic taste. It is used in cosmetics as a perfurming agent. 6-Methylquinoline has been detected, but not quantified in, tea and in Finnish and Japanese whiskey. This could make 6-methylquinoline a potential biomarker for the consumption of these foods. 6-Methylquinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-Methyl-quinolineHMDB
FEMA 2744HMDB
P-TolliquinolineHMDB
P-ToluquinolineHMDB
Quinoline, 6-methyl- (8ci,9ci)HMDB
Chemical FormulaC10H9N
Average Molecular Weight143.19
Monoisotopic Molecular Weight143.0735
IUPAC Name6-methylquinoline
Traditional Name6-methylquinoline
CAS Registry Number91-62-3
SMILES
CC1=CC=C2N=CC=CC2=C1
InChI Identifier
InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3
InChI KeyLUYISICIYVKBTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

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Source:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-22 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP2.57Not Available
Predicted Properties
PropertyValueSource
logP2.57ALOGPS
logP2.64ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)4.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.02 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS6-METHYLQUINOLINE, non-derivatized, GC-MS Spectrumsplash10-0006-5900000000-d22c6c5ed754f74aacaaSpectrum
GC-MS6-METHYLQUINOLINE, non-derivatized, GC-MS Spectrumsplash10-0006-5900000000-d22c6c5ed754f74aacaaSpectrum
Predicted GC-MS6-METHYLQUINOLINE, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-0900000000-dc1e6d9e3cc173358348Spectrum
Predicted GC-MS6-METHYLQUINOLINE, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-4c667178a9ca79b74fd62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-27793dd4393f6f2f115d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-2900000000-74df106e2f417309344e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-39c0425f41e546abb3092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-39c0425f41e546abb3092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-f182f5e6a804c63be30d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3139ad0a41b8c84bdbc82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-3139ad0a41b8c84bdbc82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-9f681902e2a35613a4e02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e5d0ebf20455b6c0a9532021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-21fb88c5786c41a3c6d62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-f7f3845b51546631d7ab2021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033115
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011115
KNApSAcK IDNot Available
Chemspider ID6792
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7059
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available