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5,5-Dimethylhexan-2,4-dion
5,5-DIMETHYLHEXANE-2,4-DIONE · 2,4-Hexanedione, 5,5-dimethyl- · AKOS MSC-0373 · Pivalylacetone · Acetylpinacolin · Pivaloylacetone, keto form · 2,2-Dimethylhexane-3,5-dione · 5,5-Dimethyl-hexan-2,4-dione
Identifikatoren & physikalische Daten
| CAS No. | 7307-04-2 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | CC(=O)CC(=O)C(C)(C)C |
| InChIKey | LCLCVVVHIPPHCG-UHFFFAOYSA-N |
| PubChem CID | 81741 |
| EC No. | 230-760-0 |
| DTXSID | DTXSID90223342 |
| Lokaler Name | 5,5-Dimethylhexan-2,4-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 151 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 105-106 °C |
| Siedepunkt | 165 °C |
| Dichte | 0.912 g/mL at 25 °C |
| Brechungsindex | 1.4600 |
| Flammpunkt | 57°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | pK1:10.01 (25°C) |
| Aggregatzustand | liquid |
| Wichte | 0.918 |
| Farbe | colorless |
| Löslichkeit | 3.327g/L(25 ºC) |
| BRN | 969813 |
| InChI | 1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3 |
| InChIKey | LCLCVVVHIPPHCG-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)C(C)(C)C |
| CAS Datenbank | 7307-04-2 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (97.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 1224 |
| Zollcode | 29141990 |
| R-Sätze (R) | 10-22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-24/25 |
| Gefahrenklasse | 3Acute Tox. 4 OralFlam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
5,5-Dimethylhexane-2,4-dione is a useful reactant for the synthesis RhIII and IrIII half sandwich compounds which had good antimicrobial properties against Mycobacterium smegmatis.