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6-Methylheptan-2,4-dion
2,4-Heptanedione, 6-methyl- · NSC 94 · NSC 46469 · NSC 42240 · NSC 42238 · AKOS MSC-0372 · ISOVALERYLACETONE · 6-methyl-4-heptanedione
Identifikatoren & physikalische Daten
| CAS No. | 3002-23-1 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | CC(=O)CC(=O)CC(C)C |
| InChIKey | IGMOYJSFRIASIE-UHFFFAOYSA-N |
| PubChem CID | 76354 |
| ChEBI | CHEBI:180305 |
| EC No. | 221-093-6 |
| DTXSID | DTXSID5062768 |
| Lokaler Name | 6-Methylheptan-2,4-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 136 |
| Stoffklassen | Other Classes -> Aliphatic Ketones, Other |
| Lipide | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Schmelzpunkt | 25°C |
| Siedepunkt | 73 °C (18 mmHg) |
| Dichte | 0.92 g/mL at 25 °C (lit.) |
| Brechungsindex | 1.455-1.4577 |
| Flammpunkt | 58 °C |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 9.23±0.10(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | yellow |
| Wichte | 0.92 |
| Löslichkeit | It is insoluble in water. |
| BRN | 1751122 |
| InChI | 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3 |
| InChIKey | IGMOYJSFRIASIE-UHFFFAOYSA-N |
| SMILES | CC(C)CC(=O)CC(C)=O |
| LogP (Verteilungskoeffizient) | 1.642 (est) |
| CAS Datenbank | 3002-23-1(CAS DataBase Reference) |
| EPA chemische Informationen | 2,4-Heptanedione, 6-methyl- (3002-23-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (93.9%): 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2,4-Heptanedione, 6-methyl-Status: Active Update: 02-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/197202,4-Heptanedione, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See 2-Undecanone. |
| Hazard Classes and Categories | Flam. Liq. 3 (93.9%) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29141990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
6-Methylheptane-2,4-dione, is used as a multipurpose intermediate. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceutical industry