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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:49 UTC
Update Date2019-07-23 06:12:35 UTC
HMDB IDHMDB0033115
Secondary Accession Numbers
  • HMDB33115
Metabolite Identification
Common Name6-Methylquinoline
Description6-Methylquinoline, also known as fema 2744 or p-tolliquinoline, 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. 6-Methylquinoline is a strong basic compound (based on its pKa). 6-Methylquinoline is a castoreum, civet, and fecal tasting compound. Outside of the human body, 6-Methylquinoline has been detected, but not quantified in, tea. This could make 6-methylquinoline a potential biomarker for the consumption of these foods.
Structure
Data?1563862355
Synonyms
ValueSource
6-Methyl-quinolineHMDB
FEMA 2744HMDB
p-TolliquinolineHMDB
p-ToluquinolineHMDB
Quinoline, 6-methyl- (8ci,9ci)HMDB
Chemical FormulaC10H9N
Average Molecular Weight143.1852
Monoisotopic Molecular Weight143.073499293
IUPAC Name6-methylquinoline
Traditional Name6-methylquinoline
CAS Registry Number91-62-3
SMILES
CC1=CC2=C(C=C1)N=CC=C2
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:

Biological location:

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
Water Solubility1.79 g/LALOGPS
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-5900000000-d22c6c5ed754f74aacaaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-5900000000-d22c6c5ed754f74aacaaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-dc1e6d9e3cc173358348Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-4c667178a9ca79b74fd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-27793dd4393f6f2f115dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-2900000000-74df106e2f417309344eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-39c0425f41e546abb309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-39c0425f41e546abb309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-f182f5e6a804c63be30dSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .