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Butansure, 3-Oxo-, 1,1-dimethylethylester
TBAA · tert-Butyl 3-oxobutanoate · T-BUTYL ACETOACETATE · ACTB · Beta-actin · bact · actba · bactzf
Identifikatoren & physikalische Daten
| CAS No. | 1694-31-1 |
|---|---|
| Summenformel | C8H14O3 |
| Durchschnittliche Molmasse | 158,19 g/mol |
| Monoisotopische Masse | 158,09429431 g/mol |
| SMILES | CC(=O)CC(=O)OC(C)(C)C |
| InChIKey | JKUYRAMKJLMYLO-UHFFFAOYSA-N |
| PubChem CID | 15538 |
| ChEMBL | CHEMBL3187029 |
| EC No. | 216-904-5 |
| DTXSID | DTXSID4044402 |
| Lokaler Name | Butansure, 3-Oxo-, 1,1-dimethylethylester |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 165 |
| Stoffklassen | Other Classes -> Esters, Other |
| Dichte | 0.954 @25 °C0.954 g/mL at 25 °C (lit.) |
| Physical Description | LiquidColorless odorless liquid[Eastman Chemical MSDS] |
| Schmelzpunkt | -38 °C (lit.) |
| Siedepunkt | 71-72 °C/11 mmHg (lit.) |
| Dampfdruck | 79.32Pa at 25℃ |
| Brechungsindex | n20/D 1.419 |
| Flammpunkt | 150 °F |
| Lagerbedingungen | -20°C |
| Löslichkeit | 9g/lSoluble in water (9g/L). |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 10.71±0.46(Predicted) |
| Farbe | clear |
| pH | 5.7 (9g/l, H2O, 20℃) |
| Explosionsgrenze | 1.1%(V) |
| Biologische Quelle | rabbit |
| BRN | 1680303 |
| InChI | 1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3 |
| InChIKey | JKUYRAMKJLMYLO-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)OC(C)(C)C |
| LogP (Verteilungskoeffizient) | 0.67-1.41 at 20℃ |
| CAS Datenbank | 1694-31-1(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester(1694-31-1) |
| EPA chemische Informationen | tert-Butyl acetoacetate (1694-31-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 96.1% (49 of 51) of all reports.Not ClassifiedAggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-oxo-, 1,1-dimethylethyl esterButanoic acid, 3-oxo-, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12377Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A slight eye irritant in rabbitsNot irritating or sensitizing to guinea pig skin[Eastman Chemical MSDS] |
| Hazard Classes and Categories | Not Classified |
| Protective Action Criteria (PAC) | 13 [mg/m3]150 [mg/m3]890 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3272 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | 3.2 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
tert-Butyl acetoacetate is used as intermediate for the syntheses of different organic chemicals. Raw material in pharmaceutical Industry, In agrochemical industry. Reagent for Acyloin synthesis and ,β - unsaturated ketones synthesis.