tert-Butyl acetoacetate
ALDRICH/537594 - reagent grade, 98%
Synonym: TBAA
CAS Number: 1694-31-1
Empirical Formula (Hill Notation): C8H14O3
Molecular Weight: 158.19
MDL Number: MFCD00008811
Linear Formula: CH3COCH2COOC(CH3)3
Product Type: Chemical
| assay | 98% |
| bp | 71-72 °C/11 mmHg (lit.) |
| density | 0.954 g/mL at 25 °C (lit.) |
| expl. lim. | 8 % (lit.) |
| functional group | ester |
| ketone | |
| grade | reagent grade |
| impurities | ≤0.20% water water |
| InChI | 1S/C8H14O3/c1-6(9)5-7(10) |
| InChI key | JKUYRAMKJLMYLO-UHFFFAOYSA |
| mp | -38 °C (lit.) |
| Quality Level | 100  |
| refractive index | n |
| SMILES string | CC(=O)CC(=O)OC(C)(C)C |
| Application: | tert-Butyl acetoacetate may be used in the synthesis of: • various acetoacetic acid derivatives • acetoacetates • acetoacetamides • 1-(diethylamino)-2-acet • (S)-tert-butyl 3-hydroxybutyrate • benzothiazole β-keto ester derivatives • 3,4-disubstituted pyrroles |
| General description: | tert-Butyl acetoacetate (t-BAA) is a cheap and easy to store commercial reagent. Reaction demonstrated that the more hindered tert-butyl acetoacetate (t-BAA, la) is ca.15-20-fold more reactive than the more commonly used methyl or ethyl analogs. It is widely employed as an acetoacetylating reagent. |
| Packaging: | 1, 4 L in poly bottle |
| Packaging: | 100, 500 mL in poly bottle |
| WGK Germany | WGK 1 |
| Flash Point(F) | 150.8 °F - closed cup |
| Flash Point(C) | 66 °C - closed cup |
| Purity | 98% |
| bp | 71-72 °C/11 mmHg (lit.) |
| mp | -38 °C (lit.) |
| Density | 0.954 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| UNSPSC | 12352100 |