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Acetonylacetat
2-Propanone, 1-(acetyloxy)- · 1-(Acetyloxy)-2-propanone · 2-Oxopropyl acetate · ACETOL ACETATE · ACETOXY-2-PROPANONE · Acetone acetate · acetonyl аcetate · 1-Hydroxy-2-propanone acetate
Identifikatoren & physikalische Daten
| CAS No. | 592-20-1 |
|---|---|
| Summenformel | C5H8O3 |
| Durchschnittliche Molmasse | 116,11 g/mol |
| Monoisotopische Masse | 116,04734412 g/mol |
| SMILES | CC(=O)COC(C)=O |
| InChIKey | DBERHVIZRVGDFO-UHFFFAOYSA-N |
| PubChem CID | 11593 |
| ChEBI | CHEBI:173422 |
| EC No. | 209-746-3 |
| DTXSID | DTXSID3060459 |
| Lokaler Name | Acetonylacetat |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 106 |
| Stoffklassen | Other Classes -> Other Organic Compounds |
| SpringerMaterials Properties | Optical coefficient |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightlySoluble in diethyl ether, ethyl acetate and dichloromethane. |
| Siedepunkt | 66.00 °C. @ 12.00 mm Hg174-176 °C(lit.) |
| Dampfdruck | 1.0 [mmHg] |
| Physical Description | Pale yellow to amber liquid with a nutty odor[Acros Organics MSDS] |
| Schmelzpunkt | 74.0-75.5 °C |
| Dichte | 1.075 g/mL at 20 °C(lit.) |
| Brechungsindex | n20/D 1.415 |
| Flammpunkt | 71 °C |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear pale yellow to amber |
| Geruch | fruity buttery dairy nutty |
| Geruchsart | fruity |
| BRN | 1749857 |
| InChI | 1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 |
| InChIKey | DBERHVIZRVGDFO-UHFFFAOYSA-N |
| SMILES | CC(=O)COC(C)=O |
| LogP (Verteilungskoeffizient) | -0.296 (est) |
| CAS Datenbank | 592-20-1(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Propanone, 1-(acetyloxy)- (592-20-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99.3% (141 of 142) of all reports.Not ClassifiedAggregated GHS information provided per 142 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Propanone, 1-(acetyloxy)-2-Propanone, 1-(acetyloxy)-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and eye irritant[Acros Organics MSDS] See Allyl acetoacetate and n-Propyl acetate. |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29153900 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Acetoxyacetone is an building block in the synthesis of various pharmaceutical and organic compounds.