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2-Methylcyclohexan-1,3-dion
2-METHYLCYCLOHEXANE-1,3-DIONE · 1,3-Cyclohexanedione, 2-methyl- · 2-MECHD · NSC 54460 · 2-METHYL-1,3-CYCLOHEXANDIONE · Acridine Related Compound 10 · 1-Methyl-2,6-cyclohexanedione · 2-METHYL-1,3-CYCLOHEXANEDIONE
Identifikatoren & physikalische Daten
| CAS No. | 1193-55-1 |
|---|---|
| Summenformel | C7H10O2 |
| Durchschnittliche Molmasse | 126,15 g/mol |
| Monoisotopische Masse | 126,06807956 g/mol |
| SMILES | CC1C(=O)CCCC1=O |
| InChIKey | VSGJHHIAMHUZKF-UHFFFAOYSA-N |
| PubChem CID | 70945 |
| ChEMBL | CHEMBL191688 |
| EC No. | 214-773-9 |
| DTXSID | DTXSID90152406 |
| Lokaler Name | 2-Methylcyclohexan-1,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 133 |
| Schmelzpunkt | 206-208 °C (lit.) |
| Siedepunkt | 194.28°C (rough estimate) |
| Dichte | 1.0579 (rough estimate) |
| Brechungsindex | 1.4660 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clearINSOLUBLE |
| Aggregatzustand | Powder, Crystals or Crystalline Powder |
| pKa (Säurekonstante) | 5.58±0.25(Predicted) |
| Farbe | Off-white to salmon to pale brown |
| BRN | 1281598 |
| InChI | 1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3 |
| InChIKey | VSGJHHIAMHUZKF-UHFFFAOYSA-N |
| SMILES | CC1C(=O)CCCC1=O |
| LogP (Verteilungskoeffizient) | -0.390 (est) |
| CAS Datenbank | 1193-55-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Cyclohexanedione, 2-methyl-(1193-55-1) |
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1,3-Cyclohexanedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 3-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29142900 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
2-methyl-1,3-Cyclohexanedione is a synthetic intermediate useful for pharmaceutical synthesis.
Verwenden
An important starting material, exemplified in a formal synthesis of acorone.1