isopropyl acetate
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IUPAC name :propan-2-yl acetate
InChI :InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
InChIKey :JMMWKPVZQRWMSS-UHFFFAOYAA
SMILES :CC(C)OC(=O)C
cas number :108-21-4
(EINECS) number :203-561-1
eu annex :607-024-00-6
beilstein number :1740761
fema number :2926
coe number :193
jecfa number :305
fl. number :09.003
molar refractivity :26.94 ± 0.3 cm3
parachor :253.1 ± 4.0 cm3
index of refraction :1.385 ± 0.02
surface tension :23.5 ± 3.0 dyne/cm
density :0.888 ± 0.06 g/cm3
polarizability :10.68 ± 0.5 10-24cm3
XlogP : 1.10
molecular weight : 102.1317000
formula :C5 H10 O2
BioActivity Analysis :17388962
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :172.515
175.105
177.1200
Suppliers :
Berje :isoPropyl Acetate
Frutarom :ISOPROPYL ACETATE
≥99.00%, NI, Kosher
Odor:  Etheral, Fruity, Powerful, Sweet
Inoue :isoPROPYL ACETATE
Penta :isopropyl acetate
Sigma-Aldrich-SAFC :Isopropyl acetate
≥99%, FCC, Kosher
Odor:  banana; fruity; sweet; ethereal
organoleptics :
odor type :ethereal
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		etherial fruity sweet banana chemical
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.86600 to 0.86900 @ 25.00 °C.
pounds per gallon - calc. : 7.206 to 7.231
refractive index :1.37600 @ 20.00 °C.
melting point : -73.00 °C. @ 760.00 mm Hg
boiling point : 88.00 to 89.00 °C. @ 760.00 mm Hg
acid value : 2.00  max.  KOH/g
vapor pressure :60.40000 mm/Hg @ 25.00 °C.
vapor density :3.5 ( Air = 1 )
flash point : 62.00  °F.  TCC  ( 16.67 °C. )
logP (o/w) : 1.02
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36 - Irritating to eyes.
R 66 - Repeated exposure may cause skin dryness or cracking.
R 67 - Vapours may cause frowsiness and dizziness.
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 29 - Do not empty into drains.
S 33 - Take precautionary measures against static discharge.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) :
  Oral-Rat   [sex: M,F]  6750.00  mg/kg
(Eder et al., 1982a)

Oral-Rat    3000.00  mg/kg
(FDA, 1975a)

Oral-Rabbit    6945.00  mg/kg
(Munch, 1972)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >20.00  ml/kg
Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :35.00 (μg/capita/day)
 
recommendation for isopropyl acetate usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for isopropyl acetate usage levels up to :
  75.0000 ppm in the flavor.
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
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1220
 
WGK Germany :1
 
 
 
 propan-2-yl acetate
(EINECS) number :203-561-1
RTECS :108-21-4
chemidplus :000108214
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :108-21-4
dtp/nci :9295
references :
 propan-2-yl acetate
fl. number :09.003
jecfa number :305
NIST Chemistry WebBook :2153348778
pubchem :151024
Cosmetics :
Cosmetic uses : solvents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
Household Products : Search
synonyms :
 acetic acid 1-methyl ethyl ester
 acetic acid isopropyl ester
2-acetoxypropane
1-methyl ethyl acetate
 paracetat
 propan-2-yl acetate
2-propyl acetate
isopropyl ethanoate
soluble in :
 alcohol
 fixed oils
 water, 30900 mg/L @ 20C
insoluble in :
 water
(odor and/or flavor) blends with :
 acetaldehyde
 acetaldehyde diisoamyl acetal
 allyl isovalerate
 allyl salicylate
 amyl 2-methyl butyrate
 amyl acetate
isoamyl acetate
 amyl butyrate
 amyl formate
 amyl heptanoate
isoamyl hexanoate
 amyl isobutyrate
 amyl isovalerate
isoamyl propionate
isoamyl valerate
 apple ketal
 benzyl isovalerate
 benzyl methyl ether
 benzyl propionate
 berry pentadienoate
 butyl acetate
isobutyl acetate
isobutyl formate
 butyl heptanoate
 butyl isovalerate
isobutyl isovalerate
isobutyl propionate
 cyclohexyl butyrate
 cyclohexyl formate
 cyclohexyl isovalerate
 cyclohexyl propionate
alpha-damascone
gamma-damascone
3-decen-2-one
 diethyl 1-malate
 diethyl maleate
 ethyl acetate
2-ethyl butyl acetate
2-ethyl butyraldehyde
 ethyl decanoate
 ethyl isovalerate
 ethyl pyruvate
 ethyl salicylate
 ethyl valerate
 fruity ketal
 furfuryl acetate
 geranyl isovalerate
 geranyl methyl ethyl acetate
2-heptenoic acid
 heptyl 2-methyl butyrate
(Z)-3-hexen-1-al diethyl acetal
(E)-2-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl butyrate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
 hexyl 2-methyl butyrate
 hexyl butyrate
 hexyl formate
 hexyl isobutyrate
 linalyl butyrate
 marine formate
 methyl 2-methyl butyrate
 methyl 4-methyl valerate
 methyl acetate
2-methyl allyl butyrate
 methyl butyrate
 methyl citronellate
 methyl ethyl ketone
 methyl isovalerate
S-(methyl thio) hexanoate
2-methyl valeraldehyde
 methyl valerate
 nonyl isovalerate
2-pentanone
(E)-2-penten-1-al
(Z)-2-penten-1-ol
 prenyl acetate
isopropyl butyrate
 propyl heptanoate
 propyl isovalerate
isopropyl isovalerate
isopropyl octanoate
isopropyl propionate
 violet methyl carbonate
(odor and/or flavor) used in :
 apple
 banana
 cheese
 chocolate cocoa
 currant
 grape
 honey miel
 peach
 pear
 pineapple
 raspberry
 rum
 solvents
 tutti frutti
natural occurrence in :
apple
banana
cheese cheddar cheese
cocoa
currant
grape
honey
melon
pineapple
strawberry



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