Showing Compound 6-Methylquinoline (FDB011115)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:28 UTC

Update date

2019-11-26 03:04:34 UTC

Primary ID

FDB011115

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-Methylquinoline

Description

6-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 pyrimidine ring to form benzo[b]azabenzene. 6-Methylquinoline is a castoreum, civet, and fecal tasting compound. 6-Methylquinoline has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 6-methylquinoline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Methylquinoline.

CAS Number

91-62-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
6-Methyl-quinoline	HMDB
FEMA 2744	HMDB
P-Tolliquinoline	HMDB
P-Toluquinoline	HMDB
Quinoline, 6-methyl- (8ci,9ci)	HMDB
p-Toluquinoline	db_source
Quinoline, 6-methyl-	biospider
Quinoline, 6-methyl- (8CI,9CI)	biospider
Tolliquinoline, p-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.79 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.64	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	4.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.02 m³·mol⁻¹	ChemAxon
Polarizability	16.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H9N

IUPAC name

6-methylquinoline

InChI Identifier

InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3

InChI Key

LUYISICIYVKBTA-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC2=C(C=C1)N=CC=C2

Average Molecular Weight

143.1852

Monoisotopic Molecular Weight

143.073499293

Classification

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 83.88%; H 6.34%; N 9.78%	DFC
Melting Point	Fp -22°	DFC
Boiling Point	Bp100 181°	DFC
Experimental Water Solubility	Not Available
Experimental logP	2.57	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 5.22 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 1.07	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	6-Methylquinoline, non-derivatized, GC-MS Spectrum	splash10-0006-5900000000-d22c6c5ed754f74aacaa	Spectrum
GC-MS	6-Methylquinoline, non-derivatized, GC-MS Spectrum	splash10-0006-5900000000-d22c6c5ed754f74aacaa	Spectrum
Predicted GC-MS	6-Methylquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-0900000000-dc1e6d9e3cc173358348	Spectrum
Predicted GC-MS	6-Methylquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-4c667178a9ca79b74fd6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-27793dd4393f6f2f115d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-2900000000-74df106e2f417309344e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-39c0425f41e546abb309	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-39c0425f41e546abb309	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-f182f5e6a804c63be30d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-3139ad0a41b8c84bdbc8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-3139ad0a41b8c84bdbc8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-9f681902e2a35613a4e0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-e5d0ebf20455b6c0a953	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-21fb88c5786c41a3c6d6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-f7f3845b51546631d7ab	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

6792

ChEMBL ID

CHEMBL1412508

KEGG Compound ID

Not Available

Pubchem Compound ID

7059

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33115

CRC / DFC (Dictionary of Food Compounds) ID

FZH01-D:FZH01-D

EAFUS ID

2493

Dr. Duke ID

6-METHYL-QUINOLINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1026411

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
leather	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tonka	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
castoreum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
civet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fecal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.