isopropenyl acetate

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IUPAC name :

prop-1-en-2-yl acetate

InChI :

InChI=1/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3

InChIKey :

HETCEOQFVDFGSY-UHFFFAOYAT

SMILES :

CC(=C)OC(=O)C

(EINECS) number :	203-562-7
cas number :	108-22-5
beilstein number :	1280347
fema number :	4152
fl. number :	09.822
molar refractivity :	26.55 ± 0.3 cm3
parachor :	240.9 ± 4.0 cm3
index of refraction :	1.400 ± 0.02
surface tension :	23.5 ± 3.0 dyne/cm
density :	0.914 ± 0.06 g/cm3
polarizability :	10.52 ± 0.5 10-24cm3
xlogp :	0.90
molecular weight :	100.1158200
formula :	C5 H8 O2
BioActivity Analysis :	17388963

fda reg :

unspecified

h. number :

2915.39.5000

organoleptics :

odor type :

fruity

odor strength :

medium ,
recommend smelling in a 10.00 % solution or less

odor description¹ :
at 100.00 %.

ethereal acetic fruity sweet berry grape skin

taste description² :

at 25.00 ppm in water.
ethereal lactate grape skin sauerkraut green

substantivity :

< 1 hour(s) at 100.00 %

properties :

appearence :

colorless to pale yellow clear liquid

assay :

99.00 - 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.90900 @ 25.00 °C.

refractive index :

1.40000 @ 20.00 °C.

boiling point :

95.00 - 97.00 °C. @ 760.00 mm Hg

logp :

1.28

safety :

most important hazard(s) :

Xi - Irritant

Oral Toxicity(LD50) :

Oral-Rat 3.00 gm/kg

Dermal Toxicity(LD50) :

Not determined

flash point ( Deg. F. ) :

66.00 °F. TCC ( 18.89 °C. )

recommendation for isopropenyl acetate usage levels up to :

0.1000 % 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 : 22.

4152

average usual ppm

average maximum ppm

baked goods :

10.00000

50.00000

beverages(nonalcoholic) :

5.00000

25.00000

beverages(alcoholic) :

breakfast cereal :

5.00000

25.00000

cheese :

7.00000

35.00000

chewing gum :

condiments / relishes :

5.00000

25.00000

confectionery froastings :

10.00000

50.00000

egg products :

fats / oils :

5.00000

25.00000

fish products :

2.00000

10.00000

frozen dairy :

7.00000

35.00000

fruit ices :

10.00000

50.00000

gelatins / puddings :

5.00000

25.00000

granulated sugar :

gravies :

20.00000

100.00000

hard candy :

imitation dairy :

7.00000

35.00000

instant coffee / tea :

jams / jellies :

5.00000

25.00000

meat products :

2.00000

10.00000

milk products :

7.00000

35.00000

nut products :

other grains :

5.00000

25.00000

poultry :

2.00000

10.00000

processed fruits :

7.00000

35.00000

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

5.00000

25.00000

snack foods :

10.00000

50.00000

soft candy :

soups :

5.00000

25.00000

sugar substitutes :

sweet sauces :

5.00000

25.00000

safety links :

(EINECS) number :

203-562-7

rtecs :

UD4200000 for 108-22-5

chemidplus :

000108225

epa-srs :

108-22-5

dtp/nci :

8262

other :

references :

pubchem :

151025

NIST Chemistry WebBook :

859798085

reference :

Luebke, William tgsc, (2006)¹

reference :

Luebke, William tgsc, (2006)²

synonyms :
	acetic acid isopropenyl ester
1-	acetoxy-1-methyl ethylene
2-	acetoxypropene
2-	acetoxypropylene
1-	methyl vinyl acetate
iso	propen-1-yl acetate
1-	propen-2-ol acetate
1-	propen-2-yl acetate
iso	propenyl acetate
soluble in :
	alcohol
	propylene glycol
	water, 9520 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) used in :
	berry
	cheese
	fruit tropical fruit
	vegetable
natural occurrence in :
	not found in nature

information only - not sold by The Good Scents Company.

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