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Cyclopentan-1,3-dion
CYCLOPENTANE-1,3-DIONE · 1,3-Cyclopentadione · Cyclopentanedione · opentanedione · Pentan-1,3-dione · 1,3-Cyclopentadion · 1,3-Cyclopentandion · Cyclopentan-1,3-dion
Identifikatoren & physikalische Daten
| CAS No. | 3859-41-4 |
|---|---|
| Summenformel | C5H6O2 |
| Durchschnittliche Molmasse | 98,1 g/mol |
| Monoisotopische Masse | 98,03677943 g/mol |
| SMILES | O=C1CCC(=O)C1 |
| InChIKey | LOGSONSNCYTHPS-UHFFFAOYSA-N |
| PubChem CID | 77466 |
| ChEMBL | CHEMBL224233 |
| ChEBI | CHEBI:41456 |
| EC No. | 223-372-8 |
| DTXSID | DTXSID90191911 |
| Lokaler Name | Cyclopentan-1,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 101 |
| Stoffklassen | Other Classes -> Aliphatic Ketones, Other |
| Physical Description | Beige to light purple powder[Acros Organics MSDS] |
| Schmelzpunkt | 149-151 °C (lit.) |
| Siedepunkt | 143.59°C (rough estimate) |
| Dichte | 1.1008 (rough estimate) |
| Brechungsindex | 1.4400 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO, Ethyl AcetateVery soluble in water. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 8.94±0.20(Predicted) |
| Farbe | white to brown |
| BRN | 1362728 |
| InChI | InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2 |
| InChIKey | LOGSONSNCYTHPS-UHFFFAOYSA-N |
| SMILES | C1(=O)CCC(=O)C1 |
| CAS Datenbank | 3859-41-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Cyclopentanedione(3859-41-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Cyclopentanedione1,3-Cyclopentanedione: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Acros Organics MSDS] See 3-Methylcyclohexanone and Cyclohexanone. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29142900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,3-Cyclopentanedione was used in the synthesis of chemical probes for selective labeling of sulfenic acid proteins. It was also used to synthesize enaminones with possible anticonvulsant activity.