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3-Methylpentan-2,4-dion
3-Methyl-2,4-pentadione · 3-METHYLPENTANE-2,4-DIONE · DK924 · 1,1-DIACETYLETHANE · METHYLACETYLACETONE · 3-ACETYL-2-BUTANONE · 3-ACETYLBUTAN-2-ONE · 3-Acetylbutane-2-one
Identifikatoren & physikalische Daten
| CAS No. | 815-57-6 |
|---|---|
| Summenformel | C6H10O2 |
| Durchschnittliche Molmasse | 114,14 g/mol |
| Monoisotopische Masse | 114,06807956 g/mol |
| SMILES | CC(=O)C(C)C(C)=O |
| InChIKey | GSOHKPVFCOWKPU-UHFFFAOYSA-N |
| PubChem CID | 69949 |
| ChEMBL | CHEMBL1650633 |
| EC No. | 212-420-3 |
| DTXSID | DTXSID70231142 |
| Lokaler Name | 3-Methylpentan-2,4-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 102 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Schmelzpunkt | -7.75°C (estimate) |
| Siedepunkt | 172-174 °C(lit.) |
| Dichte | 0.981 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.442(lit.) |
| Flammpunkt | 134 °F |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| pKa (Säurekonstante) | pK1:10.87 (25°C) |
| Aggregatzustand | clear liquid |
| Farbe | Light yellow to Yellow to Green |
| Löslichkeit | Soluble in water. |
| BRN | 635909 |
| InChI | InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3 |
| InChIKey | GSOHKPVFCOWKPU-UHFFFAOYSA-N |
| SMILES | CC(=O)C(C)C(=O)C |
| LogP (Verteilungskoeffizient) | 0.623 (est) |
| CAS Datenbank | 815-57-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1224 3/PG 3 |
| Zollcode | 2914.19.0000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
3-Methyl-2,4-pentanedione involves in asymmetric substitution of 1,3-diphenyl-2-propenyl acetate catalyzed by amphiphilic resin-supported monodentate phosphine ligands can occur.