HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α-Oxocyclohexanessigsure
Einecs 224-426-3 · Oxocyclohexylacetic acid · Cyclohexyloxoacetic acid · α-Oxocyclohexaneacetic acid · α-oxo-Cyclohexaneacetic acid · 2-cyclohexyl-2-oxoacetic acid · Cyclohexaneacetic acid,R-oxo- · Cyclohexaneacetic acid, a-oxo-
Identifikatoren & physikalische Daten
| CAS No. | 4354-49-8 |
|---|---|
| Summenformel | C8H12O3 |
| Durchschnittliche Molmasse | 156,18 g/mol |
| Monoisotopische Masse | 156,07864424 g/mol |
| SMILES | O=C(O)C(=O)C1CCCCC1 |
| InChIKey | IMCSZGFLUYCDOG-UHFFFAOYSA-N |
| PubChem CID | 78060 |
| EC No. | 224-426-3 |
| DTXSID | DTXSID90195873 |
| Lokaler Name | α-Oxocyclohexanessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 168 |
| Schmelzpunkt | 45-49 °C |
| Siedepunkt | 90-100 °C(Press: 0.5 Torr) |
| Dichte | 1.180±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| pKa (Säurekonstante) | 2.61±0.54(Predicted) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Zollcode | 2918300090 |
Anwendungen & Verwendung
Verwenden
Oxocyclohexaneacetic Acid is used in preparation of substituted Bicyclic compounds as Farnesoid X receptor modulators. This compound can also be used for catalytic applications for green oxidation of alkenes to ketones and diketones. By preparing this compound as FKBP51 and FKBP52 inhibitors, it can be used to treat psychiatric disorders.