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2,2,6-Trimethyl-4H-1,3-dioxin-4-on
TKD · 2,2,6-TRIMETHYL-1,3-DIOXIN-4-ONE · Diketton Acetone Adduct · DIKETENE ACETONE ADDUCT · 2,2,6-TRIMETHYL-1,3-DIOXEN-4-ONE · 2,2,6-TrimethyL · -4H-1,3-dioxin-4-one · DIKETE ACETONE ADDUCT
Identifikatoren & physikalische Daten
| CAS No. | 5394-63-8 |
|---|---|
| Summenformel | C7H10O3 |
| Durchschnittliche Molmasse | 142,15 g/mol |
| Monoisotopische Masse | 142,06299418 g/mol |
| SMILES | CC1=CC(=O)OC(C)(C)O1 |
| InChIKey | XFRBXZCBOYNMJP-UHFFFAOYSA-N |
| PubChem CID | 79368 |
| EC No. | 226-403-3 |
| DTXSID | DTXSID10202230 |
| Lokaler Name | 2,2,6-Trimethyl-4H-1,3-dioxin-4-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 191 |
| Physical Description | Clear dark brown liquidmp = 12-13 deg C[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 12-13 °C(lit.) |
| Siedepunkt | ~275 °C(lit.) |
| Dichte | 1.07 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.460(lit.) |
| Flammpunkt | 67 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | water: insolublepractically insoluble |
| Aggregatzustand | Liquid |
| Farbe | Dark brown |
| BRN | 2408 |
| InChI | InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3 |
| InChIKey | XFRBXZCBOYNMJP-UHFFFAOYSA-N |
| SMILES | O1C(C)=CC(=O)OC1(C)C |
| CAS Datenbank | 5394-63-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]H319 (98.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 62 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: 4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16365 |
| Gefahrenübersicht | Contains 5-10% acetone (CAS# 67-64-1)Causes no skin and moderate eye irritation in rabbitsTargets the liver and kidney[Sigma-Aldrich MSDS] See delta-Undecalactone and Dimethoxane. |
| Hazard Classes and Categories | Flam. Liq. 2 (100%)Eye Irrit. 2A (98.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1993 3/PG 2 |
| Zollcode | 29329995 |
| R-Sätze (R) | 11-36/37/38-36 |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-27-36/37/39-9-33 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
Diketene-Acetone Adduct can be used in place of diketene in many reactions. As a transportable form of diketene, it is especially important in those countries, where the transportation of diketene is not allowed or at least not desired.