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4-Isopropylcyclohexan-1-on
4-isopropylcyclohexan-1-one · NSC 21125 · TIMTEC-BB SBB007754 · 4-ISOPROPYLCYCLOHEXANONE · 4-Isopropylcyclohexan-1-on · Cyclohexanone, 4-isopropyl- · 4-Isopropylcyclohexane-1-one · 4-ISOPROPYLCYCLOHEXANONE 95%
Identifikatoren & physikalische Daten
| CAS No. | 5432-85-9 |
|---|---|
| Summenformel | C9H16O |
| Durchschnittliche Molmasse | 140,22 g/mol |
| Monoisotopische Masse | 140,12011513 g/mol |
| SMILES | CC(C)C1CCC(=O)CC1 |
| InChIKey | FPKISACHVIIMRA-UHFFFAOYSA-N |
| PubChem CID | 79488 |
| EC No. | 226-592-2 |
| DTXSID | DTXSID4063878 |
| Lokaler Name | 4-Isopropylcyclohexan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 117 |
| Schmelzpunkt | 32.57°C (estimate) |
| Siedepunkt | 94-96°C 17mm |
| Dichte | 0.9099 |
| Brechungsindex | 1.458 |
| Flammpunkt | 80°C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform, Ethyl AcetateSoluble in alcohol. Insoluble in water. |
| Aggregatzustand | Oil |
| Farbe | Clear Colorless |
| BRN | 1236952 |
| InChI | InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3 |
| InChIKey | FPKISACHVIIMRA-UHFFFAOYSA-N |
| SMILES | C1(=O)CCC(C(C)C)CC1 |
| LogP (Verteilungskoeffizient) | 2.219 (est) |
| CAS Datenbank | 5432-85-9(CAS DataBase Reference) |
| EPA chemische Informationen | Cyclohexanone, 4-(1-methylethyl)- (5432-85-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclohexanone, 4-(1-methylethyl)- |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2914290090 |
| R-Sätze (R) | 37/38-41 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23-24/25-39-26 |
Anwendungen & Verwendung
Verwenden
4-Isopropylcyclohexanone is used to prepare 4-isopropyl-cyclohexanone oxime. It is also used in the synthesis of dihydroindol-2-ones as agonists and antagonist ligands at the nociceptin receptor. Further, it is used in the preparation of beta-alanine derivatives, which acts as orally available glucagon receptor antagonists.