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Ethyl-4-methyl-2-oxocyclohexancarboxylat
Ai3-18159 · NSC 84213 · Einecs 236-910-1 · 2-Carbethoxy-5-methylcyclohexanone · ethyl 4-methyl-2-oxocyclohexanecarboxylate · Ethyl 4-methyl-2-cyclohexanone-1-carboxylate · ETHYL 4-METHYL-2-OXO-1-CYCLOHEXANECARBOXYLATE · ethyl4-?methyl-?2-?oxocyclohexane-?1-?carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 13537-82-1 |
|---|---|
| Summenformel | C10H16O3 |
| Durchschnittliche Molmasse | 184,23 g/mol |
| Monoisotopische Masse | 184,10994437 g/mol |
| SMILES | CCOC(=O)C1CCC(C)CC1=O |
| InChIKey | FFVHHWOJYFCNJP-UHFFFAOYSA-N |
| PubChem CID | 98162 |
| EC No. | 236-910-1 |
| DTXSID | DTXSID60928978 |
| Lokaler Name | Ethyl-4-methyl-2-oxocyclohexancarboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 210 |
| Duftstoffe | Fragrance Ingredient (Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester) -> IFRA transparency List |
| Schmelzpunkt | 53-54 °C |
| Siedepunkt | 128-132 °C/32 mmHg (lit.) |
| Dichte | 1.045 g/mL at 25 °C (lit.) |
| Dampfdruck | 28Pa at 25℃ |
| Brechungsindex | n20/D 1.473(lit.) |
| Flammpunkt | >230 °F |
| pKa (Säurekonstante) | 12.09±0.40(Predicted) |
| Löslichkeit | 2.56g/L at 20℃ |
| InChI | 1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3 |
| InChIKey | FFVHHWOJYFCNJP-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C1CCC(C)CC1=O |
| LogP (Verteilungskoeffizient) | 4.36 at 30℃ |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, 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: Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl esterStatus: Active Update: 11-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27448 |
| Hazard Classes and Categories | Skin Sens. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2918300090 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Reactant involved in:• ;Hydroxylation / oxidative chlorination with hydrogen peroxide1• ;Heterocyclization2• ;Cyclization of generated dianions followed by dehydrogenation3• ;Palladium-catalyzed isomerization4• ;Regioselective cyclizations5• ;Vinylogous Michael reactions6