3-mercaptoheptyl acetate 548774-80-7

3-mercaptoheptyl acetate

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IUPAC name :

3-sulfanylheptyl acetate

InChI :

InChI=1/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3

InChIKey :

JWESHEXXXWDVAQ-UHFFFAOYAU

SMILES :

CCCCC(CCOC(=O)C)S

cas number :	548774-80-7
fema number :	4289
jecfa number :	1708
molar refractivity :	53.37 ± 0.3 cm3
parachor :	464.1 ± 4.0 cm3
index of refraction :	1.459 ± 0.02
surface tension :	32.1 ± 3.0 dyne/cm
density :	0.975 ± 0.06 g/cm3
polarizability :	21.15 ± 0.5 10-24cm3
xlogp :	3.10
molecular weight :	190.3030200
formula :	C9 H18 O2 S

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in propylene glycol.

sulfurous fruity

properties :

appearence :

colorless clear liquid

assay :

99.00 - 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.98000 - 0.98400 @ 25.00 °C.

pounds per gallon - calc. :

8.155 to 8.188

refractive index :

1.45700 - 1.46300 @ 20.00 °C.

boiling point :

242.00 °C. @ 760.00 mm Hg

logp :

3.07

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

flash point ( Deg. F. ) :

257.00 °F. TCC ( 125.00 °C. )

recommendation for 3-mercaptoheptyl acetate usage levels up to :

0.0100 % in the fragrance concentrate.

Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).

publication number : 23.

4289

average usual ppm

average maximum ppm

baked goods :

3.00000

5.00000

beverages(nonalcoholic) :

1.00000

3.00000

beverages(alcoholic) :

5.00000

10.00000

breakfast cereal :

2.00000

5.00000

cheese :

chewing gum :

5.00000

10.00000

condiments / relishes :

confectionery froastings :

0.50000

2.00000

egg products :

fats / oils :

2.00000

5.00000

fish products :

frozen dairy :

2.00000

5.00000

fruit ices :

gelatins / puddings :

2.00000

4.00000

granulated sugar :

gravies :

hard candy :

2.00000

4.00000

imitation dairy :

2.00000

4.00000

instant coffee / tea :

1.00000

4.00000

jams / jellies :

2.00000

5.00000

meat products :

milk products :

0.50000

3.00000

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

50.00000

100.00000

snack foods :

soft candy :

2.00000

4.00000

soups :

sugar substitutes :

sweet sauces :

safety links :

chemidplus :

548774-80-7

epa-srs :

548774-80-7

other :

references :

jecfa number :

1708

pubchem :

10547567

NIST Chemistry WebBook :

946274704

synonyms :
3-	mercaptoheptyl acetate
3-	sulfanyl heptyl acetate
soluble in :
	alcohol
	water
stability :
(odor and/or flavor) blends with :
	allyl thiohexanoate
	blackberry thiophenone
	ethyl 2-(methyl dithio) propionate
	ethyl 2-mercaptopropionate
	ethyl mercaptan
S-	ethyl thioacetate
3-	mercapto-3-methyl-1-butyl acetate
3-	mercaptohexyl butyrate
3-	mercaptohexyl hexanoate
3-	thiohexanol
natural occurrence in :
	not found in nature

information only - not sold by The Good Scents Company.

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