3-((2-methyl-3-furyl)thio)-4-heptanone 61295-41-8

3-((2-methyl-3-furyl)thio)-4-heptanone

organoleptics properties safety references FEMA Index Home Page

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IUPAC name :

3-(2-methylfuran-3-yl)sulfanylheptan-4-one

InChI :

InChI=1/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3

InChIKey :

GFRRQSASJZMMJC-UHFFFAOYAR

SMILES :

CCCC(=O)C(CC)SC1=C(OC=C1)C

cas number :	61295-41-8
(EINECS) number :	262-690-1
fema number :	3570
coe number :	11922
jecfa number :	1085
fl. number :	13.077
molar refractivity :	64.37 ± 0.4 cm3
parachor :	533.1 ± 6.0 cm3
index of refraction :	1.510 ± 0.03
surface tension :	37.7 ± 5.0 dyne/cm
density :	1.05 ± 0.1 g/cm3
polarizability :	25.52 ± 0.5 10-24cm3
XlogP :	2.50
molecular weight :	226.3351200 (IUPAC)
formula :	C12 H18 O2 S
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor type :

meaty

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description:
at 0.10 % in propylene glycol.

roasted meaty

properties :

appearence :

colorless to pale yellow clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.04100 to 1.04500 @ 25.00 °C.

pounds per gallon - calc. :

8.662 to 8.695

refractive index :

1.49600 to 1.50200 @ 20.00 °C.

boiling point :

85.00 to 86.00 °C. @ 0.30 mm Hg

flash point :

268.00 °F. TCC ( 131.11 °C. )

logP (o/w) :

3.59

safety :

Oral Toxicity(LD50) :

Gavage-Mouse [sex: M,F] 425.00 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 3-((2-methyl-3-furyl)thio)-4-heptanone fragrance 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

3-(2-methylfuran-3-yl)sulfanylheptan-4-one

(EINECS) number :

262-690-1

chemidplus :

061295418

EPA Substance Registry Services :

61295-41-8

references :

3-(2-methylfuran-3-yl)sulfanylheptan-4-one

fl. number :

13.077

jecfa number :

1085

pubchem :

183969

other :

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
1,3-	diethyl acetonyl 2-methyl-3-furyl sulfide
1,3-	diethylacetonyl 3-methyl-3-furyl sulfide
3-((2-	methyl-3-furyl)sulfanyl) heptan-4-one
3-((2-	methyl-3-furyl)thio) heptan-4-one
3-(2-	methylfuran-3-yl)sulfanylheptan-4-one
soluble in :
	alcohol
insoluble in :
	water
potential blenders :
2,6-	dimethyl thiophenol	FL
3,7-	dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide	FL
2,5-	dimethyl-3-thiofuroyl furan	FL
1,1-	ethane dithiol 1% in ethanol	FL
2-	mercapto-3-pentanone	FL
2-	methyl-1-methyl thio-2-butene	FL
2-	methyl-3-(methyl thio) pyrazine	FL
bis(2-	methyl-3-furyl) disulfide	FL
S-(2-	methyl-3-furyl) ethane thioate	FL
	nutty thiazole	FL
	propyl 2-mercaptopropionate	FL
2-	pyridinyl methane thiol	FL
	roasted butanol	FL
	thialdine	FL
potential uses :
	meat
natural occurrence in :
	not found in nature

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