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Cyclohexanone, 3,3-dimethyl-
3,3-dimethylcyclohexan-1-one · P120 · 3,3-dimethylcyclohexanoe · 3,3-DIMETHYLCYCLOHEXANONE · 3,3-Dimethylcyclohexanone>Cyclohexanone, 3,3-dimethyl- · 3,3-DiMethylcyclohexanone 90% · 3,3-Dimethylcyclohexane-1-one · 3,3-Dimethyl Cyclohexanone (DMCH)
Identifikatoren & physikalische Daten
| CAS No. | 2979-19-3 |
|---|---|
| Summenformel | C8H14O |
| Durchschnittliche Molmasse | 126,2 g/mol |
| Monoisotopische Masse | 126,10446507 g/mol |
| SMILES | CC1(C)CCCC(=O)C1 |
| InChIKey | ZVJQBBYAVPAFLX-UHFFFAOYSA-N |
| PubChem CID | 76322 |
| EC No. | 628-905-1 |
| DTXSID | DTXSID6062753 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 125 |
| Schmelzpunkt | 9.25°C (estimate) |
| Siedepunkt | 174-175 °C (lit.) |
| Dichte | 0.909 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.449(lit.) |
| Flammpunkt | 175°C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| Löslichkeit | Insoluble in water. |
| InChI | InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3 |
| InChIKey | ZVJQBBYAVPAFLX-UHFFFAOYSA-N |
| SMILES | C1(=O)CCCC(C)(C)C1 |
| EPA chemische Informationen | Cyclohexanone, 3,3-dimethyl- (2979-19-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26518 |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29142990 |
| R-Sätze (R) | 41-36-10 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-38 |
| Gefahrenklasse | 3Eye Dam. 1Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
An interest in the boll weevil sex attractants prompted an investigation into alternative syntheses of the starting material, 3, 3-dimethylcyclohexanone.