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Ethyl-3-oxovalerat
ETHYL 3-OXOPENTANOATE · ETHYL 3-OXOVALERATE · Ethyl propanoylacetate · NSC 7251 · NSC 78662 · Ethyl Propioacetate · thyl 3-ketopentanoate · Ethyl3-Oxovalerate>Ethyl 3-oxo-n-valerate
Identifikatoren & physikalische Daten
| CAS No. | 4949-44-4 |
|---|---|
| Summenformel | C7H12O3 |
| Durchschnittliche Molmasse | 144,17 g/mol |
| Monoisotopische Masse | 144,07864424 g/mol |
| SMILES | CCOC(=O)CC(=O)CC |
| InChIKey | UDRCONFHWYGWFI-UHFFFAOYSA-N |
| PubChem CID | 78656 |
| EC No. | 225-593-5 |
| DTXSID | DTXSID20197800 |
| Lokaler Name | Ethyl-3-oxovalerat |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 129 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 98 °C |
| Siedepunkt | 83-84 °C/12 mmHg (lit.) |
| Dichte | 1.012 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.422(lit.) |
| Flammpunkt | 172 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Miscible with glacial acetic acid. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 10.58±0.46(Predicted) |
| Wichte | 1.01 |
| Farbe | Clear colorless to pale yellow |
| BRN | 970270 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| InChI | 1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3 |
| InChIKey | UDRCONFHWYGWFI-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(=O)CC |
| CAS Datenbank | 4949-44-4(CAS DataBase Reference) |
| NIST chemische Informationen | Ethyl propionylacetate(4949-44-4) |
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | T |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Ethyl propionylacetate acts as a precursor used in the preparation of 1-ethyl- and 1-n-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid bearing one or two substituents on the benzene ring. Further, it is used to prepare 3-propionyl-2H-cyclohepta[b]furan-2-one.