Acetoacetic acid tert-butyl ester
tert-Butyl acetoacetate
CAS: 1694-31-1
Molecular Formula: C8H14O3
Acetoacetic acid tert-butyl ester - Names and Identifiers
| Name | tert-Butyl acetoacetate |
| Synonyms | TBAA actba Butylacetoacetate T-BUTYL ACETOACETATE tert-Butyl Oxobutyrate tert-Butyl acetoacetate tert-butyl 3-oxobutanoate Acetyl tertiary butyl acetate Acetoacetic acid tert-butyl ester ANTI-DANRE ACTBA (CENTER) antibody produced in rabbit Anti-Actin-pan, C-Terminal antibody produced in rabbit |
| CAS | 1694-31-1 |
| EINECS | 216-904-5 |
| InChI | InChI=1/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3 |
| InChIKey | JKUYRAMKJLMYLO-UHFFFAOYSA-N |
Acetoacetic acid tert-butyl ester - Physico-chemical Properties
| Molecular Formula | C8H14O3 |
| Molar Mass | 158.2 |
| Density | 0.954 g/mL at 25 °C (lit.) |
| Melting Point | -38 °C (lit.) |
| Boling Point | 71-72 °C/11 mmHg (lit.) |
| Flash Point | 150°F |
| Water Solubility | Soluble in water (9g/L). |
| Solubility | 9g/l |
| Vapor Presure | 79.32Pa at 25℃ |
| Appearance | Liquid |
| Color | clear |
| BRN | 1680303 |
| pKa | 10.71±0.46(Predicted) |
| PH | 5.7 (9g/l, H2O, 20℃) |
| Storage Condition | -20°C |
| Explosive Limit | 1.1%(V) |
| Refractive Index | n20/D 1.419 |
Acetoacetic acid tert-butyl ester - Risk and Safety
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | 24/25 - Avoid contact with skin and eyes. |
| UN IDs | 3272 |
| WGK Germany | 1 |
| TSCA | Yes |
| HS Code | 29183000 |
| Hazard Class | 3.2 |
| Packing Group | III |
Acetoacetic acid tert-butyl ester - Reference Information
| LogP | 0.67-1.41 at 20℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | tert-butyl Acetoacetate is colorless odorless transparent liquid, slightly soluble in water, soluble in xylene; Molecular weight 158.195; Melting point (℃)-38; Boiling point (c) 190; Relative density (water = 1)0.97; Flash point (c) 76. |
| Application | tert-butyl Acetoacetate is an ester organic compound, which is widely used as an acetylation reagent and is an intermediate in organic synthesis and a pharmaceutical intermediate, can be used in laboratory development processes and chemical production processes. |
| preparation | in a reaction vessel, tert-butanol and a catalyst are added; The catalyst is selected from a fatty amine catalyst or a tertiary amine catalyst; alternatively, the catalyst is a fatty amine catalyst and a tertiary amine catalyst, and the catalyst is one or more mixed in any proportion; The temperature is raised to 20~120 ℃, and diketene is added dropwise, in the reaction process, the reaction temperature is controlled at 20~150 ℃, the dropwise addition is completed, and the temperature is controlled at 20~150 ℃ for 0.5~8 hours to obtain crude tert-butyl acetoacetate; the molar ratio of tert-butanol to diketene is 1-2:1, and the amount of catalyst added is 0.1wt% -2wt% of the total amount. Tert-butyl acetoacetate was synthesized by this process. The conversion of diketene was 100%, the yield of product was over 94%, and the content of product was over 99%. |
| Use | tert-butyl Acetoacetate is an organic ester that is widely used as an acetylation reagent. |
Last Update：2024-04-09 15:16:45
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