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Ethyl-5-methyl-3-oxohexanoat
ETHYL 5-METHYL-3-OXOHEXANOATE · Ai3-05829 · Einecs 251-802-4 · 5-Methyl-3-oxohexanoate · Ethyl-5-methyl-3-oxohexanoat · Ethyl 3-oxo-5-Methylhexanoate · 3-Oxo-5-methylhexanoic acid ethyl ester · 5-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 34036-16-3 |
|---|---|
| Summenformel | C9H16O3 |
| Durchschnittliche Molmasse | 172,22 g/mol |
| Monoisotopische Masse | 172,10994437 g/mol |
| SMILES | CCOC(=O)CC(=O)CC(C)C |
| InChIKey | FNVGQABNHXEIBU-UHFFFAOYSA-N |
| PubChem CID | 96344 |
| EC No. | 251-802-4 |
| DTXSID | DTXSID00187643 |
| Lokaler Name | Ethyl-5-methyl-3-oxohexanoat |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 161 |
| Siedepunkt | 99.5 °C(Press: 12.5 Torr) |
| Dichte | 0.967±0.06 g/cm3(Predicted) |
| Brechungsindex | 1.426 |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 10.42±0.46(Predicted) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Hexanoic acid, 5-methyl-3-oxo-, ethyl ester |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
5-Methyl-3-oxo-hexanoic Acid Ethyl Ester is used in preparation of (dichloropyridinyl)(isopropyldimethypyrazolopyridinylmethyl)cyanoguanidine analogs as S1PR2 antagonists.