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Diethylbutylmalonat
Diethyl 2-butylmalonate · BMDE · BUTYLMALONIC ESTER · ETHYL BUTYLMALONATE · DIETHYL BUTYLMALONATE · LABOTEST-BB LTBB001318 · DIETHYL N-BUTYLMALONATE · DiethylButylmalonate>Diethyl butyl malmalate
Identifikatoren & physikalische Daten
| CAS No. | 133-08-4 |
|---|---|
| Summenformel | C11H20O4 |
| Durchschnittliche Molmasse | 216,27 g/mol |
| Monoisotopische Masse | 216,13615912 g/mol |
| SMILES | CCCCC(C(=O)OCC)C(=O)OCC |
| InChIKey | RPNFNBGRHCUORR-UHFFFAOYSA-N |
| PubChem CID | 67244 |
| EC No. | 205-089-1 |
| DTXSID | DTXSID90157895 |
| Lokaler Name | Diethylbutylmalonat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 183 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Schmelzpunkt | 238 °C |
| Siedepunkt | 235-240 °C (lit.) |
| Dichte | 0.983 g/mL at 25 °C (lit.) |
| Dampfdruck | 1Pa at 20℃ |
| Brechungsindex | n20/D 1.422(lit.) |
| Flammpunkt | 201 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO : 100 mg/mL (462.38 mMNeed ultrasonic)|330mg/L at 20℃ |
| pKa (Säurekonstante) | 13.47±0.46(Predicted) |
| Aggregatzustand | clear liquid |
| Wichte | 0.975 (20/4℃) |
| Farbe | Colorless to Almost colorless |
| Merck | 14,1576 |
| BRN | 608785 |
| InChI | 1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3 |
| InChIKey | RPNFNBGRHCUORR-UHFFFAOYSA-N |
| SMILES | CCCCC(C(=O)OCC)C(=O)OCC |
| LogP (Verteilungskoeffizient) | 3.4 at 23℃ |
| CAS Datenbank | 133-08-4(CAS DataBase Reference) |
| NIST chemische Informationen | Diethyl butylmalonate(133-08-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 108 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Propanedioic acid, 2-butyl-, 1,3-diethyl esterStatus: Active Update: 19-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18711Propanedioic acid, butyl-, diethyl ester: 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 |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 1 |
| Zollcode | 29171990 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Diethyl butylmalonate is used as a reagent in the synthesis of 2,5-dihydropyrrole formyl hydroxyamino derivatives as peptide deformylase inhibitors against drug-resistant bacteria.