7779-75-1

Name Isobutyl acetoacetate
CAS 7779-75-1
EINECS(EC#) 231-937-5
Molecular Formula C8H14O3
MDL Number MFCD00059349
Molecular Weight 158.19
MOL File 7779-75-1.mol
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Chemical Properties

Appearance Clear liquid
Melting point  177-179 °C(Solv: ethyl ether (60-29-7))
Boiling point  100 °C/22 mmHg (lit.)
density  0.98 g/mL at 25 °C(lit.)
FEMA  2177
refractive index  n20/D 1.424(lit.)
Fp  173 °F
storage temp.  Sealed in dry,Store in freezer, under -20°C
form  liquid
pka 10?+-.0.46(Predicted)
color  clear
Odor at 10.00 % in dipropylene glycol. sweet wine brandy fruity
Odor Type fruity
Usage Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
JECFA Number 597
BRN  1761405
InChI 1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChIKey ZYXNLVMBIHVDRH-UHFFFAOYSA-N
SMILES CC(C)COC(=O)CC(C)=O || CC(C)COC(=O)CC(C)=O
LogP 1.60
CAS DataBase Reference 7779-75-1(CAS DataBase Reference)
NIST Chemistry Reference Butanoic acid, 3-oxo-, 2-methylpropyl ester(7779-75-1)
EPA Substance Registry System 7779-75-1(EPA Substance)
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Safety Data

WGK Germany  3
TSCA  TSCA listed
HS Code  2918.30.9000
Storage Class 10 - Combustible liquids

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