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3-Ethoxycyclohex-2-en-1-on
3-ethoxycyclohex-2-en-1-one · 3-Ethoxy-2-cyclohexenone · Enol ether base · 3-Ethoxy-cyclohex-2-enone · 1-Ethoxycyclohexene-3-one · 3-ETHOXY-2-CYCLOHEXEN-1-ONE · 3-ethoxycyclohex-2-ene-1-one · 3-Ethoxy-1-oxocyclohex-2-ene
Identifikatoren & physikalische Daten
| CAS No. | 5323-87-5 |
|---|---|
| Summenformel | C8H12O2 |
| Durchschnittliche Molmasse | 140,18 g/mol |
| Monoisotopische Masse | 140,08372962 g/mol |
| SMILES | CCOC1=CC(=O)CCC1 |
| InChIKey | JWCFJPLIRVYENQ-UHFFFAOYSA-N |
| PubChem CID | 79216 |
| EC No. | 226-190-7 |
| DTXSID | DTXSID30201326 |
| Lokaler Name | 3-Ethoxycyclohex-2-en-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 159 |
| Siedepunkt | 76-78 °C/1 mmHg (lit.) |
| Dichte | 0.963 g/mL at 25 °C (lit.) |
| Brechungsindex | 1.503-1.505 |
| Flammpunkt | 107 °C |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to peach |
| Löslichkeit | Slightly soluble in water. |
| BRN | 2042049 |
| InChI | InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3 |
| InChIKey | JWCFJPLIRVYENQ-UHFFFAOYSA-N |
| SMILES | C1(=O)CCCC(OCC)=C1 |
| LogP (Verteilungskoeffizient) | 0.489 (est) |
| CAS Datenbank | 5323-87-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): 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.Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (50%)Eye Irrit. 2 (50%)STOT SE 3 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29145000 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3-Ethoxy-2-cyclohexen-1-one is a useful intermediate for the preparation of 3-alkyl- or aryl-2-cyclohexen-1-ones, by addition of organometallic reagents and subsequent hydrolysis. It helps in kinetic enolate formation (LDA) and alkylation occurs at the 6-position, the Stork-Danheiser kinetic alkylation procedure, which has found extensive use in alicyclic synthesis.