Isobutyl acetoacetate
- CAS NO.:7779-75-1
- Empirical Formula: C8H14O3
- Molecular Weight: 158.2
- MDL number: MFCD00059349
- EINECS: 231-937-5
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-06-12 09:17:45
What is Isobutyl acetoacetate?
Description
Isobutyl acetoacetate has a sweet, winey, brandy-like odor and a sweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate.
Chemical properties
Isobutyl acetoacetate is a clear colorless liquid. Insoluble in water, soluble in alcohol and oils. B.P. approximately 196℃. The odor is somewhat fresher, not as "fermented" as that of the n-But yiester, while the taste of the iso-Butylester is somewhat less sweet. In general, the former is preferred for “winey” effects, while this (latter) is preferred for fruity effects, and partly as a fixative for the more volatile esters used in hard candy flavoring etc. Concentrations are usually around 25 ppm.
Chemical properties
Isobutyl acetoacetate has a sweet, winy, brandy-like odor and a sweet and slightly fruity flavor.
The Uses of Isobutyl acetoacetate
Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
The Uses of Isobutyl acetoacetate
Isobutyl Acetoacetate is a building block that has been used as a reactant in the preparation of b-annulated 1,4-dihydropyridine derivatives as TGFβ signaling inhibitors.
Preparation
From isobutyl acetate by heating in the presence of sodium isobutylate. Or by Claisen condensation of iso-ButyI acetate with Ethylacetate, using Sodium ethoxide catalyst.
Definition
ChEBI: 2-Methylpropyl 3-oxobutanoate is an oxo carboxylic acid.
Properties of Isobutyl acetoacetate
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.) |
refractive index | n |
FEMA | 2177 | ISOBUTYL ACETOACETATE |
Flash point: | 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 |
JECFA Number | 597 |
BRN | 1761405 |
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 | Butanoic acid, 3-oxo-, 2-methylpropyl ester (7779-75-1) |
Safety information for Isobutyl acetoacetate
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H227:Flammable liquids H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation |
Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P370+P378:In case of fire: Use … for extinction. P403+P235:Store in a well-ventilated place. Keep cool. P501:Dispose of contents/container to..… |
Computed Descriptors for Isobutyl acetoacetate
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