PRODUCT Properties
| Boiling point: | 82-85 °C/12 mmHg (lit.) |
| Density | 0.962 g/mL at 20 °C (lit.) |
| refractive index | n |
| Flash point: | 76 °C |
| storage temp. | 2-8°C |
| solubility | Chloroform, Ethyl Acetate |
| form | Oil |
| pka | 12.28±0.46(Predicted) |
| color | Clear Colorless |
| BRN | 636360 |
| InChI | InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3 |
| InChIKey | DMIFFKCVURTPTG-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C(C(C)=O)C(C)C |
| LogP | 1.584 (est) |
| CAS DataBase Reference | 1522-46-9(CAS DataBase Reference) |
| NIST Chemistry Reference | Butanoic acid, 2-acetyl-3-methyl-, ethyl ester(1522-46-9) |
| EPA Substance Registry System | Ethyl 2-isopropylacetoacetate (1522-46-9) |
Description and Uses
Ethyl 2-isopropylacetoacetate is a β-keto ester compound with an isopropyl substitution at the α-position between the two carbonyls. It is potentially useful as in synthetic applications as a precursor to α,α-disubstituted β-keto esters, and the α-Me and α-Et analogs have been used in the preparation of stereodefined α,α-disubstituted amino acids.
Ethyl 2-Isopropylacetoacetate is a reactant in the preparation of nonracemic arylhydroxymethylpyrrolidinylmethylphenyl thiazoleacetamides and cyclopentathiazolecarboxamides as conformationally restricted β3-adrenoceptor agonists as a potential treatment for overactive bladder.
Safety
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H315-H319-H335 |
| Precautionary statements | P261-P305+P351+P338 |
| Safety Statements | 23-24/25 |
| WGK Germany | 3 |
| HS Code | 2918300090 |
