6-methyl quinoline
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IUPAC name :6-methylquinoline
InChI :InChI=1/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3
InChIKey :LUYISICIYVKBTA-UHFFFAOYAD
SMILES :CC1=CC2=C(C=C1)N=CC=C2
cas number :91-62-3
(EINECS) number :202-084-6
beilstein number :0110336
fema number :2744
coe number :2339
jecfa number :1302
fl. number :14.042
molar refractivity :47.01 ± 0.3 cm3
parachor :342.8 ± 4.0 cm3
index of refraction :1.624 ± 0.02
surface tension :44.1 ± 3.0 dyne/cm
density :1.076 ± 0.06 g/cm3
polarizability :18.63 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 143.1851600
formula :C10 H9 N
BioActivity Analysis :17389818
NMR Predictor :Predict
 
 
export tariff code :2933.40.7050
fda reg :unspecified

Suppliers :
Penta :6-methyl quinoline
Sigma-Aldrich-SAFC :6-Methylquinoline
≥98%, FG
Tokyo Chemical Industry :6-Methylquinoline
>98.0%(GC)

organoleptics :
odor type :animal
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :¹
at 1.00 % in dipropylene glycol.  
leather tonka castoreum tobacco civet fecal
odor sample from :International Flavors & Fragrances Inc.
substantivity :400  Hour(s)

properties :
appearence :pale yellow to amber brown clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.06000 to 1.06600 @ 25.00 °C.
pounds per gallon - calc. : 8.820 to 8.870
specific gravity :1.06300 to 1.07100 @ 20.00 °C.
pounds per gallon - calc. : 8.856 to 8.922
refractive index :1.61100 to 1.61700 @ 20.00 °C.
boiling point : 259.00 to 261.00 °C. @ 760.00 mm Hg
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 2.57

safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 40 - Limited evidence of a carcinogenic effect.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Human experience : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    800.00  mg/kg
(Soviet Toxicologic Center, 1984)

Oral-Rat    1260.00  mg/kg
(Moreno, 1976y)

Dermal Toxicity(LD50) :
  Skin-Rabbit  5000.00  mg/kg
FCTXAV  17,871,1979

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
 
recommendation for 6-methyl quinoline usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 6-methyl quinoline usage levels up to :
  2.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Carcinogenic Potency Database :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 6-methylquinoline
(EINECS) number :202-084-6
RTECS :VC0550000 for 91-62-3
chemidplus :000091623
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :91-62-3
dtp/nci :4152

references :
 6-methylquinoline
fl. number :14.042
jecfa number :1302
NIST Chemistry WebBook :1115011846
pubchem :150088

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1990)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
6-methylquinoline
para-toluquinoline

soluble in :
 alcohol
 dipropylene glycol
 water, 631 mg/L @ 25C

insoluble in :
 water

(odor and/or flavor) blends with :
2-acetyl pyridine
 amber decatriene
 amber oil
 ambrette seed absolute
alpha-amyl cinnamyl acetate
alpha-amyl cinnamyl isovalerate
 amyl phenyl acetate
isoamyl phenyl acetate
6-amyl-alpha-pyrone
para-anisyl acetate
 beeswax absolute
 boronia butenal
 bran absolute
4-tert-butyl phenol
2-isobutyl quinoline
isobutyl quinoline
isobutyl quinoline
6-tert-butyl-meta-cresol
 capsicum oleoresin
 castoreum absolute
alpha-cedrene epoxide
 chamomile flower oil germany
 citronellol
(±)-citronellol
 coconut decanone
 coconut naphthalenone
 coumane
 coumarin
para-cresyl isovalerate
 cuminyl alcohol
 cyclohexanone diethyl acetal
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
delta-damascone
 deertongue absolute
 deertongue oleoresin
 dehydromenthofurolactone
N,N-diethyl octanamide
 dihydrocoumarin
2,6-dimethoxy-4-vinyl phenol
 dimethyl octanol
2,3-dimethyl pyrazine
alpha-ethoxy-ortho-cresol
 ethyl 3-hydroxyhexanoate
3-ethyl pyridine
 fig leaf absolute
 floral methanol
 flouve absolute
2-furfurylidene butyraldehyde
 genet absolute
 hay absolute
gamma-heptalactone
gamma-hexalactone
2'-hydroxyacetophenone
 immortelle absolute
 leather cyclohexanol
 leather propionate
isolongifolene ketone
 lovage oleoresin
 marine pyridine
 mate absolute
7-methoxycoumarin
 methyl 2-furoate
 methyl benzoxole
 methyl cedryl ketone
7-methyl coumarin
 methyl coumarins
4-methyl guaiacol
 methyl nicotinate
para-methyl tetrahydroquinoline
 mint lactone
 musk amberol
 myrtenal
 narcissus absolute
 oakmoss oil
 octahydrocoumarin
 orris pyridine
 osmanthus absolute
 paprika oleoresin
 phenoxyacetaldehyde 50% in benzyl alcohol
 phenyl acetic acid
ketoisophorone
 phthalide
 pine needle absolute
 propenyl guaethol
2-propyl pyridine
 saffron indenone
 saffron resinoid
 safranal
 skatole
 syringaldehyde
1,2,3,4-tetrahydroquinoline
 theaspirane
 thyme undecane
 tobacco butenal
 tobacco concrete
 tobacco cyclohexenone
 tobacco dodecane
 tobacco flower absolute
 tobacco leaf absolute
 tobacco nonene
 tonka bean absolute
 tonka bean oleoresin
 tonka bean resinoid
 tonka furanone
 tonka ketone
 tonka undecanone
 tonkavert
 vanillyl alcohol
 whiskey lactone
 woodruff absolute
 woody dioxolane
 woody ether

(odor and/or flavor) used in :
 amber
 animal
 balsam
 castoreum
 civet
 earth humus
 green
 hay new mown hay foin coupe
 leather
 lilac lilas syringa
 linden blossom limeflower tilleul
 oakmoss mousse de chene
 ocean sea
 tobacco tabac tabaco
 tonka

natural occurrence in :
tea
whiskey



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