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2-Methylcyclopentan-1,3-dion
1,3-Cyclopentanedione, 2-methyl- · 2-Methylcyclopentane-1,3-dione · 2-Methyl-1 · 2-Methyl-1,3-cyclopentadione · -1,3-cycL · METHYLCYCLE-D · 2-Methylcyclopentan-1,3-dion · 2-METHYLCYCLOPENTAN-1,3-DIONE
Identifikatoren & physikalische Daten
| CAS No. | 765-69-5 |
|---|---|
| Summenformel | C6H8O2 |
| Durchschnittliche Molmasse | 112,13 g/mol |
| Monoisotopische Masse | 112,0524295 g/mol |
| SMILES | CC1C(=O)CCC1=O |
| InChIKey | HXZILEQYFQYQCE-UHFFFAOYSA-N |
| PubChem CID | 13005 |
| ChEMBL | CHEMBL363186 |
| EC No. | 212-153-2 |
| DTXSID | DTXSID30227309 |
| Lokaler Name | 2-Methylcyclopentan-1,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 121 |
| Schmelzpunkt | 212-215 °C (lit.) |
| Siedepunkt | 213°C (estimate) |
| Dichte | 1.0795 (rough estimate) |
| Brechungsindex | 1.4550 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Solubility in hot Methanol (almost transparency). |
| pKa (Säurekonstante) | 10.83±0.20(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Light beige to tan |
| pH | 2.95 at 24.7℃ and 10g/L |
| BRN | 1237255 |
| InChI | 1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3 |
| InChIKey | HXZILEQYFQYQCE-UHFFFAOYSA-N |
| SMILES | CC1C(=O)CCC1=O |
| LogP (Verteilungskoeffizient) | -0.8 at 30℃ and pH7.66 |
| CAS Datenbank | 765-69-5(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Cyclopentanedione, 2-methyl-(765-69-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 107 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Cyclopentanedione, 2-methyl-Status: Active Update: 14-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/163101,3-Cyclopentanedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Hazard Classes and Categories | Eye Irrit. 2A (99.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29142900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Methyl-1,3-cyclopentanedione was used as a reactant in the identification and characterization of benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.