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 :No
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 ppmaverage maximum ppm
baked goods : 10.00000100.00000
beverages(nonalcoholic) : 0.300003.00000
beverages(alcoholic) : 1.5000015.00000
breakfast cereal : 0.300001.50000
cheese : --
chewing gum : 15.00000100.00000
condiments / relishes : --
confectionery froastings : 1.5000010.00000
egg products : 1.5000010.00000
fats / oils : 1.5000010.00000
fish products : --
frozen dairy : 6.0000060.00000
fruit ices : 3.0000030.00000
gelatins / puddings : 3.0000030.00000
granulated sugar : --
gravies : --
hard candy : 5.0000050.00000
imitation dairy : --
instant coffee / tea : 0.600006.00000
jams / jellies : 3.0000030.00000
meat products : --
milk products : 0.6000060.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 1.5000015.00000
snack foods : --
soft candy : 3.0000030.00000
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-isopentenyl acetate
isoprenyl acetate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) used in :
 fruit

natural occurrence in :
nectarine
penpino fruit
pineapple
data pageylang ylang oil I (cananga odorata hook. f. and thomas.) @ 0.42%
data pageylang ylang oil II (cananga odorata hook. f. and thomas.) @ 0.04%
data pageylang ylang oil III @ 0.01%



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