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
cas number :5205-07-2
(EINECS) number :225-996-6
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 (IUPAC)
formula :C7 H12 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :3-Methyl-3-butenyl acetate
Sigma-Aldrich-Aldrich :3-Methyl-3-buten-1-yl acetate
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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
vapor pressure :4.46000 mm/Hg @ 25.00 °C.
flash point : 134.00  °F.  TCC  ( 56.67 °C. )
logP (o/w) : 1.91
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :7.30 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :11.00 (μg/capita/day)
Category :flavor and fragrance agents
 
recommendation for isoprenyl acetate fragrance usage levels up to :
  1.0000 % 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).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 20
 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 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
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
3-methylbut-3-enyl acetate
(EINECS) number :225-996-6
chemidplus :005205072
EPA Substance Registry Services :5205-07-2
references :
 
3-methylbut-3-enyl acetate
fl. number :09.655
jecfa number :1269
NIST Chemistry WebBook :1103772710
pubchem :655890
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
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-methylbut-3-enyl acetate
3-isopentenyl acetate
isoprenyl acetate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
1-acetyl cyclohexyl acetateFL
isoamyl 2-methyl butyrateFL/FR
isoamyl 3-(2-furan) propionateFL/FR
 amyl angelateFL
isoamyl angelateFL/FR
alpha-amyl cinnamaldehydeFL/FR
para-anisyl formateFL/FR
 benzaldehyde / methyl anthranilate schiff's baseFR
 benzyl acetateFL/FR
 benzyl acetoacetateFL/FR
 benzyl cinnamateFL/FR
 benzyl formateFL/FR
 berry hexanoateFR
isobutyl anthranilateFL/FR
isobutyl furyl propionateFL/FR
2-butyl thiopheneFL
 butyl undecylenateFL/FR
 chamomile isobutyrateFR
 chamomile propionateFR
 chamomile valerateFR
 cinnamyl formateFL/FR
 citronellyl acetateFL/FR
 citronellyl butyrateFL/FR
 citronellyl hexanoateFL/FR
 citronellyl isobutyrateFL/FR
 citronellyl propionateFL/FR
(E)-citronellyl tiglateFL/FR
 citrus carbaldehyde / methyl anthranilate schiff's baseFR
 clary propyl acetateFR
beta-cubebeneFL
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
2-decalinyl acetateFR
3-decanoneFL/FR
 dehydronootkatoneFL
2,4-difurfuryl furanFL
 dihydrojasmoneFL/FR
 dihydronootkatoneFL
 dimethyl benzyl carbinyl acetateFL/FR
S-(2,5-dimethyl-3-furyl) ethane thioateFL
(E+Z)-4,8-dimethyl-3,7-nonadien-2-oneFL
2-dodecanoneFL/FR
(Z)-4-dodecen-1-alFL/FR
 ethyl 2-furoateFL
 ethyl isobutyrateFL/FR
 ethyl levulinateFL/FR
4-ethyl octanoic acidFL/FR
 geraniolFL/FR
 green carboxylateFR
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
 heptyl isobutyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
 hexoxyacetaldehyde dimethyl acetalFR
2-hexyl-4-acetoxytetrahydrofuranFL
 menthadienyl formateFR
3-mercaptohexyl acetateFL
ortho-methoxybenzyl ethyl etherFR
 methoxymelonalFR
 methyl (Z)-3-hexenoateFL/FR
 methyl 4-phenyl butyrateFL
 methyl acetoacetateFL/FR
 methyl alpha-iononeFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
 methyl cyclogeranateFR
 methyl decanoateFL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionyl acetateFL/FR
 methyl isobutyrateFL/FR
(E)-7-methyl-3-octen-2-oneFL
 myrtenyl acetateFL/FR
 neryl isovalerateFL/FR
3-nonanon-1-yl acetateFL/FR
3-octyl butyrateFL
 orris root concreteFL/FR
 petitgrain lemon oilFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
1-phenyl propyl butyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
4-phenyl-3-buten-2-olFL/FR
2-phenyl-4-pentenalFL
isopropyl benzoateFL/FR
isopropyl isobutyrateFL/FR
 rhubarb pyranFR
 rose undeceneFR
 star fruit oil cubaFL/FR
 terpinyl formateFL/FR
 terpinyl valerateFL/FR
(Z)-8-tetradecen-1-alFL/FR
 tetrahydroionyl acetateFR
4-(para-tolyl)-2-butanoneFL/FR
2,5,9-trimethyl-4,9-decadien-1-alFR
 tropical iononeFL/FR
(E)-2-undecen-1-alFL/FR
potential uses :
 fruit
natural occurrence in :    note
 nectarine  
 penpino fruit  
 pineapple  
data pageylang ylang oil I (cananga odorata hook. f. and thomas.) @ 0.42% S
data pageylang ylang oil II (cananga odorata hook. f. and thomas.) @ 0.04% S
data pageylang ylang oil III @ 0.01% S

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