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Diethyldiallylmalonat
DIETHYL 2,2-DIALLYLMALONATE · diethyldiallylmalonat · Diethyl diallylmalonate · Valproic Acid Impurity 19 · Diethyl diallylmalonate 98% · Diethyl Diallylmalonate >DIETHYL DI-2-PROPENYLMALONATE · dienepropyldiacidiethyl ester · DIALLYLMALONIC ACID DIETHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 3195-24-2 |
|---|---|
| Summenformel | C13H20O4 |
| Durchschnittliche Molmasse | 240,29 g/mol |
| Monoisotopische Masse | 240,13615912 g/mol |
| SMILES | C=CCC(CC=C)(C(=O)OCC)C(=O)OCC |
| InChIKey | LYUUVYQGUMRKOV-UHFFFAOYSA-N |
| PubChem CID | 76664 |
| ChEBI | CHEBI:188661 |
| EC No. | 221-696-4 |
| DTXSID | DTXSID00185785 |
| Lokaler Name | Diethyldiallylmalonat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 264 |
| Siedepunkt | 128-130 °C/12 mmHg (lit.) |
| Dichte | 0.994 g/mL at 25 °C (lit.) |
| Dampfdruck | 4.266Pa at 25℃ |
| Brechungsindex | n20/D 1.446(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, DMSO, MethanolSparingly Soluble in water. (0.72 g/L) (25°C) |
| Aggregatzustand | Oil |
| Farbe | Clear Colourless |
| BRN | 1790529 |
| InChI | 1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3 |
| InChIKey | LYUUVYQGUMRKOV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(CC=C)(CC=C)C(=O)OCC |
| LogP (Verteilungskoeffizient) | 3.46 |
| CAS Datenbank | 3195-24-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Propanedioic acid, di-2-propenyl-, diethyl esterStatus: Cease Manufacture Update: 13-09-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6504 |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2917198090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Diethyl diallylmalonate is the starting material for enantioselective synthesis of carbocyclic nucleoside analogues. It is also used as Low catalyst loading in ring-closing metathesis reaction. Cationic nickel (with monodentate phosphoramidites and Wilkes azaphospholene as ligands) catalyzed cycloisomerisation of diethyl diallylmalonate has been reported.