isoprenyl acetate 5205-07-2

isoprenyl acetate

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IUPAC name :

3-methylbut-3-enyl acetate

InChI :

InChI=1/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3

InChIKey :

OCUAPVNNQFAQSM-UHFFFAOYAM

SMILES :

CC(=C)CCOC(=O)C

(EINECS) number :	225-996-6
cas number :	5205-07-2
fema number :	3991
coe number :	9655
jecfa number :	1269
fl. number :	09.655
molar refractivity :	35.82 ± 0.3 cm3
parachor :	320.5 ± 4.0 cm3
index of refraction :	1.416 ± 0.02
surface tension :	25.6 ± 3.0 dyne/cm
density :	0.899 ± 0.06 g/cm3
polarizability :	14.20 ± 0.5 10-24cm3
xlogp :	1.30
molecular weight :	128.1689800
formula :	C7 H12 O2

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Sigma-Aldrich-Aldrich :

3-Methyl-3-buten-1-yl acetate

organoleptics :

odor type :

fruity

odor strength :

medium

odor description :
at 100.00 %.

fruity

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.90400 to 0.91400 @ 25.00 °C.

pounds per gallon - calc. :

7.522 to 7.605

refractive index :

1.41800 to 1.42600 @ 20.00 °C.

boiling point :

151.00 to 152.00 °C. @ 760.00 mm Hg

acid value :

1.00 max. KOH/g

logp :

1.91

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

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

7.70 (μg/capita/day)

flash point ( Deg. F. ) :

134.00 °F. TCC ( 56.67 °C. )

recommendation for isoprenyl acetate usage levels up to :

not for fragrance use.

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 : 20.

3991

average usual ppm

average maximum ppm

baked goods :

10.00000

100.00000

beverages(nonalcoholic) :

0.30000

3.00000

beverages(alcoholic) :

1.50000

15.00000

breakfast cereal :

0.30000

1.50000

cheese :

chewing gum :

15.00000

100.00000

condiments / relishes :

confectionery froastings :

1.50000

10.00000

egg products :

1.50000

10.00000

fats / oils :

1.50000

10.00000

fish products :

frozen dairy :

6.00000

60.00000

fruit ices :

3.00000

30.00000

gelatins / puddings :

3.00000

30.00000

granulated sugar :

gravies :

hard candy :

5.00000

50.00000

imitation dairy :

instant coffee / tea :

0.60000

6.00000

jams / jellies :

3.00000

30.00000

meat products :

milk products :

0.60000

60.00000

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

1.50000

15.00000

snack foods :

soft candy :

3.00000

30.00000

soups :

sugar substitutes :

sweet sauces :

safety links :

(EINECS) number :

225-996-6

chemidplus :

005205072

EPA Substance Registry Services :

5205-07-2

NLM Chemical Carcinogenesis Research Information System :

5205-07-2

NLM Developmental and Reproductive Toxicity :

5205-07-2

NLM Env. Mutagen Info. Center :

5205-07-2

NLM GENetic TOXicology :

5205-07-2

EPI System :

view

other :

references :

jecfa number :

1269

fl. number :

09.655

pubchem :

655890

NIST Chemistry WebBook :

1103772710

synonyms :
	acetic acid 3-methyl but-3-enyl ester
3-	methyl but-3-enyl acetate
3-	methyl-3-buten-1-ol acetate
3-	methyl-3-buten-1-yl acetate
3-	methyl-3-butenyl acetate
3-iso	pentenyl acetate
iso	prenyl acetate
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) used in :
	fruit
natural occurrence in :
	nectarine
	penpino fruit
	pineapple
data page	ylang ylang oil I (cananga odorata hook. f. and thomas.) @ 0.42%
data page	ylang ylang oil II (cananga odorata hook. f. and thomas.) @ 0.04%
data page	ylang ylang oil III @ 0.01%

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