HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Methylcyclohexane-1,3-dione
ASISCHEM C58480 · AKOS BBS-00005780 · 5-METHYL-1,3-CYCLOHEXANDIONE · 5-methylcyclohexan-1,3-dione · 5-METHYL-1,3-CYCLOHEXANEDIONE · 1,3-Dioxo-5-methylcyclohexane · 5-Methylcyclohexane-1,3-dione · 1,3-Cyclohexanedione,5-methyl-
Identifikatoren & physikalische Daten
| CAS No. | 4341-24-6 |
|---|---|
| Summenformel | C7H10O2 |
| Durchschnittliche Molmasse | 126,15 g/mol |
| Monoisotopische Masse | 126,06807956 g/mol |
| SMILES | CC1CC(=O)CC(=O)C1 |
| InChIKey | DMIIMPQQPXUKOO-UHFFFAOYSA-N |
| PubChem CID | 458095 |
| EC No. | 627-424-4 |
| DTXSID | DTXSID30332467 |
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 | 9 |
| Formalladung | 0 |
| Komplexität | 133 |
| Schmelzpunkt | 126-130 °C(lit.) |
| Siedepunkt | 194.28°C (rough estimate) |
| Dichte | 1.0579 (rough estimate) |
| Brechungsindex | 1.4660 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform, Methanol |
| pKa (Säurekonstante) | 5.29±0.20(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Tan to Light Brown |
| BRN | 1099692 |
| InChI | InChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3 |
| InChIKey | DMIIMPQQPXUKOO-UHFFFAOYSA-N |
| SMILES | C1(=O)CC(C)CC(=O)C1 |
| CAS Datenbank | 4341-24-6(CAS DataBase Reference) |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29142990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Methyl-1,3-cyclohexanedione has been used in the synthesis of:racemic (±)-fawcettimine3,6-dimethyl-2-phenylsulfanyl-3,5,6,7-tetrahydro-2H-benzofuran-4-one