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Ethylisobutyrylacetat
ETHYL 4-METHYL-3-OXOPENTANOATE · 4-METHYL-3-OXO-PENTANOIC ACID ETHYL ESTER · ETHYL ISOYRYLACETATE · ISOBUTYRYLACETIC ACID · ETHYL ISOBUTYRYLACETATE · ETHYL ISOBUTYROYL ACETATE · EthylIsobutyrylacetate>Ethylisobutyrulpentanoate · Ethyl isobutyrylacetate 95%
Identifikatoren & physikalische Daten
| CAS No. | 7152-15-0 |
|---|---|
| Summenformel | C8H14O3 |
| Durchschnittliche Molmasse | 158,19 g/mol |
| Monoisotopische Masse | 158,09429431 g/mol |
| SMILES | CCOC(=O)CC(=O)C(C)C |
| InChIKey | XCLDSQRVMMXWMS-UHFFFAOYSA-N |
| PubChem CID | 81583 |
| EC No. | 230-491-9 |
| DTXSID | DTXSID00221758 |
| Lokaler Name | Ethylisobutyrylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 149 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | -9 °C (lit.) |
| Siedepunkt | 173 °C (lit.) |
| Dichte | 0.98 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.425(lit.) |
| Flammpunkt | 128 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in chloroform and methanol. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 10.61±0.46(Predicted) |
| Farbe | Clear colorless to light yellow |
| BRN | 636726 |
| InChI | InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3 |
| InChIKey | XCLDSQRVMMXWMS-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CC(=O)C(C)C |
| CAS Datenbank | 7152-15-0(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanoic acid, 4-methyl-3-oxo-, ethyl ester(7152-15-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29183000 |
| R-Sätze (R) | 10 |
| Sicherheitshinweise (S) | 16 |
| Gefahrenklasse | 3Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
Ethyl Isobutyrylacetate is used in the synthesis of piperazine derivatives as possible multireceptor atypical antipsychotics, affecting dopamine and serotonin receptor properties . Also used in the synthesis of pyrazinecarboxamide DGAT1 (diacylglycerol acyltransferase 1) inhibitors used in the treatment of obesity.