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Ethyl-2-methylacetoacetat
Ethyl 2-methyl-3-oxobutanoate · Butanoic acid, 2-methyl-3-oxo-, ethyl ester · 2-Methylacetoacetate · Ethyl methylacetoacetate · Ethyl 2-methylacetacetate · Acetoacetic acid, 2-methyl-, ethyl ester · NSC 1102 · ETHYL 2-ACETYLPROPIONATE
Identifikatoren & physikalische Daten
| CAS No. | 609-14-3 |
|---|---|
| Summenformel | C7H12O3 |
| Durchschnittliche Molmasse | 144,17 g/mol |
| Monoisotopische Masse | 144,07864424 g/mol |
| SMILES | CCOC(=O)C(C)C(C)=O |
| InChIKey | FNENWZWNOPCZGK-UHFFFAOYSA-N |
| PubChem CID | 701 |
| ChEMBL | CHEMBL31596 |
| EC No. | 210-179-9 |
| DTXSID | DTXSID2033493 |
| Lokaler Name | Ethyl-2-methylacetoacetat |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 140 |
| Schmelzpunkt | -45 °C |
| Siedepunkt | 187 °C (lit.) |
| Dichte | 1.019 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.418(lit.) |
| Flammpunkt | 145 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)IMMISCIBLE |
| pKa (Säurekonstante) | 11.98±0.46(Predicted) |
| Aggregatzustand | Liquid |
| Wichte | 1.019 |
| Farbe | Clear colorless to yellow |
| BRN | 1071742 |
| InChI | 1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3 |
| InChIKey | FNENWZWNOPCZGK-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C)C(C)=O |
| LogP (Verteilungskoeffizient) | 1.063 (est) |
| CAS Datenbank | 609-14-3(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 2-methyl-3-oxo-, ethyl ester(609-14-3) |
| EPA chemische Informationen | Butanoic acid, 2-methyl-3-oxo-, ethyl ester (609-14-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH227 (25%): Combustible liquid [Warning Flammable liquids]P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 2-methyl-3-oxo-, ethyl ester |
| Hazard Classes and Categories | Flam. Liq. 4 (25%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1993 |
| Zollcode | 29182300 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Ethyl 2-methylacetoacetate is used in Japp-Klingemann reaction to prepare hydrazones from beta-keto acid and aryl diazonium salts. It is used as a precursor involved in the synthesis of ethylpyruvate phenylhydrazone via reaction with benzenediazonium chloride.