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Dibenzylmalonat
MALONIC ACID DIBENZYL ESTER · C17H16O4 · NSC 101027 · Dibenzylmalonat · Dibenzyl malonate · Dibenzylmalonateca · DibenzylMalonate>D**DIBENZYL MALONATE · Malonic acid dibenzyl
Identifikatoren & physikalische Daten
| CAS No. | 15014-25-2 |
|---|---|
| Summenformel | C17H16O4 |
| Durchschnittliche Molmasse | 284,31 g/mol |
| Monoisotopische Masse | 284,10485899 g/mol |
| SMILES | O=C(CC(=O)OCc1ccccc1)OCc1ccccc1 |
| InChIKey | RYFCSKVXWRJEOB-UHFFFAOYSA-N |
| PubChem CID | 84754 |
| ChEMBL | CHEMBL2357598 |
| EC No. | 239-099-2 |
| DTXSID | DTXSID40164478 |
| Lokaler Name | Dibenzylmalonat |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 296 |
| Siedepunkt | 188 °C/0.2 mmHg (lit.) |
| Dichte | 1.137 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.546(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 11.65±0.46(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| Wichte | 1.17 |
| Löslichkeit | Sparingly soluble in watermiscible in all proportions with ether and alcohol. |
| BRN | 1998264 |
| InChI | InChI=1S/C17H16O4/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2 |
| InChIKey | RYFCSKVXWRJEOB-UHFFFAOYSA-N |
| SMILES | C(OCC1=CC=CC=C1)(=O)CC(OCC1=CC=CC=C1)=O |
| CAS Datenbank | 15014-25-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Propanedioic acid, bis(phenylmethyl) ester: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29171910 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Dibenzyl malonate was used in the preparation of tetraethyl 3,3-bis(benzyloxycarbonyl)propylene bisphosphonate. It was also used in the preparation of benzyl umbelliferone-3-carboxylate via Knoevenagel condensation with 2,4-dihydroxybezaldehyde.