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Cyclohexanone, 4,4-dimethyl-
4,4-dimethylcyclohexan-1-one · BB_SC-5119 · BAS 08748190 · Cyclohexanone, 4,4-dimethyl- · 4,4-Dimethyl-1-cyclohexanone · 4,4-Dimethylcyclohexanone>4,4-Dimethylcyclohexanone 97% · 1,1-Dimethyl-4-oxocyclohexane · 4,4-dimethylcyclohexane-1-one
Identifikatoren & physikalische Daten
| CAS No. | 4255-62-3 |
|---|---|
| Summenformel | C8H14O |
| Durchschnittliche Molmasse | 126,2 g/mol |
| Monoisotopische Masse | 126,10446507 g/mol |
| SMILES | CC1(C)CCC(=O)CC1 |
| InChIKey | PXQMSTLNSHMSJB-UHFFFAOYSA-N |
| PubChem CID | 138166 |
| EC No. | 626-769-8 |
| DTXSID | DTXSID30195337 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 113 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 41-45 °C |
| Siedepunkt | 105-106℃ (80 Torr) |
| Dichte | 0.892±0.06 g/cm3 (20 ºC 760 Torr) |
| Brechungsindex | 1.46442 (22.45℃) |
| Flammpunkt | 137 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| Löslichkeit | Insoluble in water. |
| InChI | InChI=1S/C8H14O/c1-8(2)5-3-7(9)4-6-8/h3-6H2,1-2H3 |
| InChIKey | PXQMSTLNSHMSJB-UHFFFAOYSA-N |
| SMILES | C1(=O)CCC(C)(C)CC1 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.DangerH228 (93.2%): Flammable solid [Danger Flammable solids]P210, P240, P241, P264+P265, P280, P305+P351+P338, P337+P317, and P370+P378 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Sol. 1 (93.2%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 1325 4.1/PG 2 |
| Zollcode | 29142990 |
| R-Sätze (R) | 11-36 |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-24/25 |
| Gefahrenklasse | 4.1Eye Irrit. 2Flam. Sol. 1 |
| Verpackungsgruppe | Ⅱ |
| Lagerklasse | 4.1B - Flammable solid hazardous materials |
Anwendungen & Verwendung
Verwenden
4,4-Dimethylcyclohexanone is used as a pharmaceutical intermediate.