HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Propylacetoacetat
Butanoic acid, 3-oxo-, propyl ester · Propyl 3-oxobutanoate · 3-oxo-butanoicacipropylester · PROPYL ACETOACETATE · Propyl 3-oxo-butyrate · Propyl Acetoacetate >Acetoacetic n-propyl ester · ACETOACETIC ACID PROPYL ESTER · 3-Oxobutanoic acid propyl ester
Identifikatoren & physikalische Daten
| CAS No. | 1779-60-8 |
|---|---|
| Summenformel | C7H12O3 |
| Durchschnittliche Molmasse | 144,17 g/mol |
| Monoisotopische Masse | 144,07864424 g/mol |
| SMILES | CCCOC(=O)CC(C)=O |
| InChIKey | DHGFMVMDBNLMKT-UHFFFAOYSA-N |
| PubChem CID | 74507 |
| EC No. | 217-223-6 |
| DTXSID | DTXSID60170394 |
| Lokaler Name | Propylacetoacetat |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 129 |
| Schmelzpunkt | 158-160 °C(Solv: ethyl ether (60-29-7)) |
| Siedepunkt | 194 °C |
| Dichte | 1.01 |
| Brechungsindex | 1.4200-1.4240 |
| pKa (Säurekonstante) | 10.69±0.46(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| InChI | 1S/C7H12O3/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H3 |
| InChIKey | DHGFMVMDBNLMKT-UHFFFAOYSA-N |
| SMILES | CCCOC(=O)CC(C)=O |
| LogP (Verteilungskoeffizient) | 0.877 (est) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-oxo-, propyl ester |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (50%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2918300090 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Propyl Acetoacetate is used as a reagent in the synthesis of 3,4-dihydropyrimidin-2(1H)-ones as a novel class of potent and selective A2B adenosine receptor antagonists.