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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:52:38 UTC
Update Date2023-02-21 17:29:06 UTC
HMDB IDHMDB0042004
Secondary Accession Numbers
  • HMDB42004
Metabolite Identification
Common NameQuinaldine
DescriptionQuinaldine, also known as methylquinoline or quinate, 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. Based on a literature review very few articles have been published on Quinaldine.
Structure
Data?1677000546
Synonyms
ValueSource
MethylquinolineHMDB
Quinaldine sulfateHMDB
QuinateHMDB
Quinaldine sulfuric acidHMDB
Quinaldine sulphateHMDB
Quinaldine sulphuric acidHMDB
Quinic acidHMDB
2-Methyl-quinolineHMDB
2-MethylchinolinHMDB
2-MethylquinolineHMDB
2-Methylquinoline (acd/name 4.0)HMDB
alpha-MethylquinolineHMDB
ChinaldineHMDB
KhinaldinHMDB
Quinaldine blueHMDB
2-Methylquinoline mesylateHMDB
2-Methylquinoline monosulfateHMDB
2-Methylquinoline hydrochlorideHMDB
2-Methylquinoline sulfateHMDB
Chemical FormulaC10H9N
Average Molecular Weight143.1852
Monoisotopic Molecular Weight143.073499293
IUPAC Name2-methylquinoline
Traditional Namequinaldine
CAS Registry Number91-63-4
SMILES
CC1=NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3
InChI KeySMUQFGGVLNAIOZ-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
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-1.5 °CNot Available
Boiling Point246.00 to 248.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility498.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.59Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.83 g/LALOGPS
logP2.66ALOGPS
logP2.26ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.57 m³·mol⁻¹ChemAxon
Polarizability16.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.82531661259
DarkChem[M-H]-129.04831661259
DeepCCS[M+H]+132.07930932474
DeepCCS[M-H]-129.15530932474
DeepCCS[M-2H]-165.81530932474
DeepCCS[M+Na]+141.26430932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+131.032859911
AllCCS[M+Na]+132.332859911
AllCCS[M-H]-128.932859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QuinaldineCC1=NC2=CC=CC=C2C=C11921.2Standard polar33892256
QuinaldineCC1=NC2=CC=CC=C2C=C11283.7Standard non polar33892256
QuinaldineCC1=NC2=CC=CC=C2C=C11313.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Quinaldine EI-B (Non-derivatized)splash10-0006-2900000000-295de80b995842f355382017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinaldine EI-B (Non-derivatized)splash10-0f9f-9500000000-d8165793af7b5d745a0f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinaldine EI-B (Non-derivatized)splash10-0006-2900000000-295de80b995842f355382018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinaldine EI-B (Non-derivatized)splash10-0f9f-9500000000-d8165793af7b5d745a0f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinaldine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-0900000000-11fac2677350857304cd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinaldine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 10V, Positive-QTOFsplash10-0006-0900000000-e3828f9cd06b71ab23122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 20V, Positive-QTOFsplash10-0006-0900000000-d3c5b4cd8c05cee233072016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 40V, Positive-QTOFsplash10-0ufu-2900000000-8902d1529888e8ceafb02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 10V, Negative-QTOFsplash10-0006-0900000000-b124bd40b3de53abcdba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 20V, Negative-QTOFsplash10-0006-0900000000-b124bd40b3de53abcdba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 40V, Negative-QTOFsplash10-0006-1900000000-17e3bf4d78cd974297a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 10V, Positive-QTOFsplash10-0006-0900000000-e5d0ebf20455b6c0a9532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 20V, Positive-QTOFsplash10-0006-0900000000-95bea1e3d0ecabc7c3342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 40V, Positive-QTOFsplash10-0fvi-8900000000-e60aeedc9e906b29fbf62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 10V, Negative-QTOFsplash10-0006-0900000000-3139ad0a41b8c84bdbc82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 20V, Negative-QTOFsplash10-0006-0900000000-3139ad0a41b8c84bdbc82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinaldine 40V, Negative-QTOFsplash10-0006-0900000000-a4719c0f24d962fc859b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDC00052398
Chemspider ID13870160
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinaldine
METLIN IDNot Available
PubChem Compound7060
PDB IDNot Available
ChEBI ID132813
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1108421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available