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Diethyl-3-hydroxyglutarat
Einecs 250-992-6 · Diethyl 3-hydroxyglu · Diethyl-3-hdroxyglutarate · Levocarnitine Impurity 63 · DIETHYL 3-HYDROXYGLUTARATE · Phenyl Acetate Impurity 62 · Diethyl3-Hydroxyglutarate>iethyl3-hydroxypentanedioate · DIETHYL-BETA-HYDROXYGLUTARATE
Identifikatoren & physikalische Daten
| CAS No. | 32328-03-3 |
|---|---|
| Summenformel | C9H16O5 |
| Durchschnittliche Molmasse | 204,22 g/mol |
| Monoisotopische Masse | 204,09977361 g/mol |
| SMILES | CCOC(=O)CC(O)CC(=O)OCC |
| InChIKey | OLLQYIBTJXUEEX-UHFFFAOYSA-N |
| PubChem CID | 96259 |
| EC No. | 250-992-6 |
| DTXSID | DTXSID10186061 |
| Lokaler Name | Diethyl-3-hydroxyglutarat |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 170 |
| Siedepunkt | 156-157 °C/23 mmHg (lit.) |
| Dichte | 1.103 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.439(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 13.60±0.20(Predicted) |
| Farbe | Colorless to Light yellow |
| BRN | 1709448 |
| InChI | InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3 |
| InChIKey | OLLQYIBTJXUEEX-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CC(O)CC(OCC)=O |
| CAS Datenbank | 32328-03-3(CAS DataBase Reference) |
| NIST chemische Informationen | Diethyl 3-hydroxyglutarate(32328-03-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29181990 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Diethyl 3-hydroxyglutarate (D3HG) is an important organic compound or pharmaceutical intermediate ingredient. It has antihypercholesterolaemic properties. D3HG can be hydrolysed enzymatically to produce the major enantiomer pure mono ester (3S)-4-carbamoyl-3-hydroxybutanoate ethyl ester.