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Ethyl-2-acetylacetoacetat
Ethyl 2-acetyl-3-oxobutanoate · AKOS MSC-0244 · ETHYL DIACETOACETATE · ETHYL DIACETYL ACETATE · Diethyl diacetoacetate · EthylDiacetoacetate>Ethyldiacetoacetate,95% · Ethyl diacetoacetate,97% · Ethyl 2-acetylacetoacetate
Identifikatoren & physikalische Daten
| CAS No. | 603-69-0 |
|---|---|
| Summenformel | C8H12O4 |
| Durchschnittliche Molmasse | 172,18 g/mol |
| Monoisotopische Masse | 172,07355886 g/mol |
| SMILES | CCOC(=O)C(C(C)=O)C(C)=O |
| InChIKey | YMCDYRGMTRCAPZ-UHFFFAOYSA-N |
| PubChem CID | 79063 |
| EC No. | 210-053-3 |
| DTXSID | DTXSID80209059 |
| Lokaler Name | Ethyl-2-acetylacetoacetat |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 60,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 193 |
| Siedepunkt | 104-105 °C/17 mmHg (lit.) |
| Dichte | 1.104 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.47(lit.) |
| Flammpunkt | 185 °F |
| Lagerbedingungen | Store at room temperature |
| pKa (Säurekonstante) | 6.93±0.46(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| Löslichkeit | Not miscible in water. |
| BRN | 775014 |
| InChI | 1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3 |
| InChIKey | YMCDYRGMTRCAPZ-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C(C)=O)C(C)=O |
| LogP (Verteilungskoeffizient) | 2.480 (est) |
| CAS Datenbank | 603-69-0(CAS DataBase Reference) |
| NIST chemische Informationen | Ethyl diacetylacetate(603-69-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (89.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Ethyl diacetoacetate is used in the preparation of 3-acetyl-6-chloro-7-hydroxy-4-methylcoumarin. It is used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.