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
cas number :108-22-5
(EINECS) number :203-562-7
beilstein number :1280347
fema number :4152
jecfa number :1835
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 (IUPAC)
formula :C5 H8 O2
BioActivity Analysis :17388963
NMR Predictor :Predict
 
 
export tariff code :2915.39.5000
fda reg :unspecified
Suppliers :
Nanjing :isopropenyl acetate
orders in chinese.
SAFC Global® :Isopropenyl acetate
99%
TCI AMERICA :isopropenyl acetate
>98.0%(GC)
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 100.00 %.  		ethereal acetic fruity sweet berry grape skin
Luebke, William tgsc, (2006)
odor sample from :Sigma-Aldrich Inc.
taste description:
at 25.00 ppm in water.  		ethereal lactate grape skin sauerkraut green
Luebke, William tgsc, (2006)
substantivity :< 1 hour(s) at 100.00 %
properties :
appearence :colorless to pale yellow clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91700 to 0.92300 @ 25.00 °C.
pounds per gallon - calc. : 7.630 to 7.680
refractive index :1.39700 to 1.40300 @ 20.00 °C.
boiling point : 94.00 to 95.00 °C. @ 760.00 mm Hg
vapor pressure :45.20000 mm/Hg @ 25.00 °C.
flash point : 66.00  °F.  TCC  ( 18.89 °C. )
logP (o/w) : 1.28
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36/37 - Irritating to eyes and respiratory system.
S 02 - Keep out of the reach of children.
S 09 - Keep container in a well-ventilated place.
S 16 - Keep away from sources of ignition - No Smoking.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 29 - Do not empty into drains.
S 33 - Take precautionary measures against static discharge.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rat    3000.00  mg/kg
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for isopropenyl acetate fragrance 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).
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 : 22
 average usual ppmaverage maximum ppm
baked goods : 10.0000050.00000
beverages(nonalcoholic) : 5.0000025.00000
beverages(alcoholic) : --
breakfast cereal : 5.0000025.00000
cheese : 7.0000035.00000
chewing gum : --
condiments / relishes : 5.0000025.00000
confectionery froastings : 10.0000050.00000
egg products : --
fats / oils : 5.0000025.00000
fish products : 2.0000010.00000
frozen dairy : 7.0000035.00000
fruit ices : 10.0000050.00000
gelatins / puddings : 5.0000025.00000
granulated sugar : --
gravies : 20.00000100.00000
hard candy : --
imitation dairy : 7.0000035.00000
instant coffee / tea : --
jams / jellies : 5.0000025.00000
meat products : 2.0000010.00000
milk products : 7.0000035.00000
nut products : --
other grains : 5.0000025.00000
poultry : 2.0000010.00000
processed fruits : 7.0000035.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 5.0000025.00000
snack foods : 10.0000050.00000
soft candy : --
soups : 5.0000025.00000
sugar substitutes : --
sweet sauces : 5.0000025.00000
safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2403
 
WGK Germany :1
 
 
 
 
prop-1-en-2-yl acetate
(EINECS) number :203-562-7
RTECS :UD4200000 for cas# 108-22-5
chemidplus :000108225
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :108-22-5
dtp/nci :8262
references :
 
prop-1-en-2-yl acetate
fl. number :09.822
jecfa number :1835
NIST Chemistry WebBook :859798085
pubchem :151025
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetic acid isopropenyl ester
1-acetoxy-1-methyl ethylene
2-acetoxypropene
2-acetoxypropylene
1-methyl vinyl acetate
 prop-1-en-2-yl acetate
isopropen-1-yl acetate
1-propen-2-ol acetate
1-propen-2-yl acetate
soluble in :
 alcohol
 propylene glycol
 water, 9520 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehydeFL
 allyl tiglateFL
 ambrette seed absoluteFL/FR
delta6-isoambrettolideFL/FR
 amyl formateFL/FR
 amyl heptanoateFL/FR
3-benzyl-4-heptanoneFL/FR
 blackberry thiophenoneFL/FR
 buchu mercaptanFL/FR
isobutyl formateFL/FR
 butyl hexanoateFL/FR
isobutyl isobutyrateFL/FR
alpha-damasconeFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 3-oxohexanoateFL
 ethyl acetateFL/FR
2-ethyl butyl acetateFL/FR
2-ethyl butyraldehydeFL
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl pyruvateFL/FR
 furfuryl isovalerateFL
 heliotropyl isobutyrateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
 maltyl isobutyrateFL/FR
dextro,laevo-menthyl acetateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl acetateFL
 methyl ethyl ketoneFL
 methyl furfuryl disulfideFL
2-methyl valeraldehydeFL
 nerolin fragarolFL/FR
3-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
 osmanthus absoluteFL/FR
isopropyl acetateFL/FR
 propyl formateFL/FR
 rose carboxylateFR
 styralyl butyrateFL/FR
 thiogeraniolFL/FR
 vanilla carboxylateFL/FR
potential uses :
 berry
 cheese
 fruit tropical fruit
 vegetable
natural occurrence in :    note
 not found in nature  

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