2,5-dimethyl-3-thioisovaleryl furan 55764-28-8

2,5-dimethyl-3-thioisovaleryl furan

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IUPAC name :

S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate

InChI :

InChI=1/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

InChIKey :

XFNLWIPNTYNNJX-UHFFFAOYAY

SMILES :

CC1=CC(=C(O1)C)SC(=O)CC(C)C

cas number :	55764-28-8
(EINECS) number :	259-802-6
fema number :	3482
coe number :	2324
jecfa number :	1070
fl. number :	13.041
molar refractivity :	59.73 ± 0.4 cm3
parachor :	491.2 ± 6.0 cm3
index of refraction :	1.514 ± 0.03
surface tension :	37.7 ± 5.0 dyne/cm
density :	1.07 ± 0.1 g/cm3
polarizability :	23.68 ± 0.5 10-24cm3
XlogP :	2.60
molecular weight :	212.3085400
formula :	C11 H16 O2 S
NMR Predictor :	Predict

export tariff code :

2932.19.0000

fda reg :

unspecified

organoleptics :

odor type :

roasted

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in propylene glycol.

roasted

properties :

appearence :

colorless clear liquid

assay :

99.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.02500 to 1.03400 @ 25.00 °C.

pounds per gallon - calc. :

8.529 to 8.604

refractive index :

1.49200 to 1.50800 @ 20.00 °C.

boiling point :

124.00 to 125.00 °C. @ 6.00 mm Hg

flash point :

250.00 °F. TCC ( 121.11 °C. )

logP (o/w) :

3.72

safety :

Oral Toxicity(LD50) :

Gavage-Mouse   [sex: M,F]  580.00  mg/kg
(Fogleman & Suppers, 1974a)

Gavage-Mouse   [sex: M,F]  720.00  mg/kg
(Fogleman & Suppers, 1974b)

Gavage-Mouse   [sex: M,F]  580.00  mg/kg
(Moran et al., 1980)

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

ND (μg/capita/day)

recommendation for 2,5-dimethyl-3-thioisovaleryl furan usage levels up to :

not for fragrance use.

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

Canada Domestic Sub. List :

Yes

S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate

(EINECS) number :

259-802-6

chemidplus :

055764288

EPA Substance Registry Services :

55764-28-8

references :

S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate

fl. number :

13.041

jecfa number :

1070

pubchem :

182291

other :

synonyms :
2,5-	dimethyl-3-(isopentyl thio) furan
S-2,5-	dimethyl-3-furyl thioisovalerate
S-(2,5-	dimethyl-3-furyl) 3-methyl butane thioate
1-((2,5-	dimethyl-3-furyl)sulfanyl)-3-methyl butan-1-one
S-(2,5-	dimethylfuran-3-yl) 3-methylbutanethioate
3-	methyl butane thioic acid S-(2,5-dimethyl-3-furanyl) ester
	thioisovaleric acid S-2,5-dimethyl-3-furyl ester
3-(iso	valeryl thio)-2,5-dimethyl furan
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
2,6-	dimethyl thiophenol
3,7-	dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
1,1-	ethane dithiol 1% in ethanol
2-	mercapto-3-pentanone
2-	methyl-1-methyl thio-2-butene
2-	methyl-3-(methyl thio) pyrazine
bis(2-	methyl-3-furyl) disulfide
S-(2-	methyl-3-furyl) ethane thioate
3-((2-	methyl-3-furyl)thio)-4-heptanone
	nutty thiazole
	propyl 2-mercaptopropionate
2-	pyridinyl methane thiol
	roasted butanol
	thialdine
(odor and/or flavor) used in :
	meat
natural occurrence in :
	not found in nature

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