HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Diethyl-3-oxoglutarat
Diethyl 3-oxopentanedioate · DIETHYL ACETONEDICARBOXYLATE · DIETHYL 3-KETOGLUTARATE · Acetonedicarboxylic · Diethyl-3-oxo-pentan · Ethyl 3-oxoglutarate · Diethyl-3-oxoglutarat · Diethyl β-oxoglutarate
Identifikatoren & physikalische Daten
| CAS No. | 105-50-0 |
|---|---|
| Summenformel | C9H14O5 |
| Durchschnittliche Molmasse | 202,2 g/mol |
| Monoisotopische Masse | 202,08412355 g/mol |
| SMILES | CCOC(=O)CC(=O)CC(=O)OCC |
| InChIKey | ZSANYRMTSBBUCA-UHFFFAOYSA-N |
| PubChem CID | 66045 |
| EC No. | 203-302-2 |
| DTXSID | DTXSID1059317 |
| Lokaler Name | Diethyl-3-oxoglutarat |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 199 |
| Stoffklassen | Other Classes -> Esters, Other |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Schmelzpunkt | 125 °C |
| Siedepunkt | 250 °C (lit.) |
| Dichte | 1.113 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.440(lit.) |
| Flammpunkt | 187 °F |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly)10 g/L (20 ºC) |
| pKa (Säurekonstante) | 9.66±0.46(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to pale yellow |
| BRN | 640146 |
| InChI | 1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3 |
| InChIKey | ZSANYRMTSBBUCA-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(=O)CC(=O)OCC |
| CAS Datenbank | 105-50-0(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanedioic acid, 3-oxo-, diethyl ester(105-50-0) |
| EPA chemische Informationen | Pentanedioic acid, 3-oxo-, diethyl ester (105-50-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.WarningH315 (33.3%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Pentanedioic acid, 3-oxo-, diethyl esterPentanedioic acid, 3-oxo-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | F,Xi |
| hazard_note | Flammable/Moisture Sensitive |
| Sicherheitshinweise (S) | 23-24/25-36-26 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Diethyl 1,3-acetonedicarboxylate was used in the synthesis of novel pyrido[4,3,2-de]quinoline, isoquinolino[6,5,4,3-cde] quinoline and pyrazomycin. It was used as starting reagent in the synthesis of (±)-thienamycin, potent β-lactam antibiotic.