HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Acetylcyclohexanon
2-acetylcyclohexan-1-one · Cyclohexanone, 2-acetyl- · 2-Acetyl-1-cyclohexanone · Acetylcyclohexanone · -acetylcyclohexanone · 2-acetyl-cyclohexanon · 2-Acetylcyclohexanone >2-Acetylcyclohexanone,97% · 2-Acetylcyclohexanone,98%
Identifikatoren & physikalische Daten
| CAS No. | 874-23-7 |
|---|---|
| Summenformel | C8H12O2 |
| Durchschnittliche Molmasse | 140,18 g/mol |
| Monoisotopische Masse | 140,08372962 g/mol |
| SMILES | CC(=O)C1CCCCC1=O |
| InChIKey | OEKATORRSPXJHE-UHFFFAOYSA-N |
| PubChem CID | 13400 |
| ChEMBL | CHEMBL3187909 |
| EC No. | 212-858-5 |
| DTXSID | DTXSID0049365 |
| Lokaler Name | 2-Acetylcyclohexanon |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 161 |
| Schmelzpunkt | -11°C |
| Siedepunkt | 111-112 °C/18 mmHg (lit.) |
| Dichte | 1.078 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.509(lit.) |
| Flammpunkt | 175 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Chloroform, Ethyl AcetateNot miscible in water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 10.91±0.20(Predicted) |
| Farbe | Clear colorless to light yellow |
| BRN | 1858621 |
| InChI | 1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 |
| InChIKey | OEKATORRSPXJHE-UHFFFAOYSA-N |
| SMILES | CC(=O)C1CCCCC1=O |
| CAS Datenbank | 874-23-7(CAS DataBase Reference) |
| EPA chemische Informationen | Cyclohexanone, 2-acetyl- (874-23-7) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29142990 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
2-Acetylcyclohexanone is used in the synthesis of 1-(pyridyl)ethanol derivatives that can reduce keto-esters and ketones. Also used in the synthesis of phenothiazine derivatives that can inhibit prote in farnesyltransferase molecules and some that show anti-proliferative activity.