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Diethylethylmalonat
Diethyl 2-ethylmalonate · DEEM · Ethylmalonicester · Ethylethylmalonate · Diethylethylmalonat · Diethyl Ethylmalote · DIETHYL ETHYLAMAONATE · DIETHYL ETHYLMALONATE
Identifikatoren & physikalische Daten
| CAS No. | 133-13-1 |
|---|---|
| Summenformel | C9H16O4 |
| Durchschnittliche Molmasse | 188,22 g/mol |
| Monoisotopische Masse | 188,10485899 g/mol |
| SMILES | CCOC(=O)C(CC)C(=O)OCC |
| InChIKey | VQAZCUCWHIIFGE-UHFFFAOYSA-N |
| PubChem CID | 8610 |
| EC No. | 205-093-3 |
| DTXSID | DTXSID7038739 |
| Lokaler Name | Diethylethylmalonat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 158 |
| Stoffklassen | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Clear colorless liquid[Acros Organics MSDS] |
| Schmelzpunkt | 0°C |
| Siedepunkt | 75-77 °C/5 mmHg (lit.) |
| Dichte | 1.004 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.416(lit.) |
| Flammpunkt | 191 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 2.87g/limmiscible |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 13.17±0.46(Predicted) |
| Farbe | Clear colorless |
| pH | 4.46 at 24.3℃ and 10g/L |
| BRN | 607635 |
| InChI | 1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3 |
| InChIKey | VQAZCUCWHIIFGE-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(CC)C(=O)OCC |
| LogP (Verteilungskoeffizient) | 2.4 at 30℃ and pH7.93 |
| CAS Datenbank | 133-13-1(CAS DataBase Reference) |
| NIST chemische Informationen | Propanedioic acid, ethyl-, diethyl ester(133-13-1) |
| EPA chemische Informationen | Propanedioic acid, ethyl-, diethyl ester (133-13-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 45.5% (5 of 11) of reports.WarningH227 (54.5%): Combustible liquid [Warning Flammable liquids]P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 11 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Propanedioic acid, 2-ethyl-, 1,3-diethyl esterStatus: Active Update: 05-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17932Diethyl ethylmalonate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Gefahrenübersicht | May cause irritation[Acros Organics MSDS] See Dimethyl malonate and Ethyl malonate. |
| Hazard Classes and Categories | Flam. Liq. 4 (54.5%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171990 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rat > 2000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Diethyl Ethylmalonate is used in the synthesis of HIV-1 reverse transcriptase inhibitors. Also used in the preparation of Peloruside A, a novel antimitotic agent used as a potential anti-cancer agent.