化工社化工社 化学情報印刷レポート · 研究参考用
3-エトキシ-2-シクロヘキセン-1-オン
3-エトキシ-2-シクロヘキセン-1-オン · 1-エトキシシクロヘキセン-3-オン · 3‐エトキシ‐2‐シクロヘキセン‐1‐オン · 3-エトキシシクロヘキス-2-エン-1-オン · 3-エトキシ-2-シクロヘキセノン · 3-エトキシシクロヘキサ-2-エン-1-オン · 3-ethoxycyclohex-2-en-1-one · 3-Ethoxy-2-cyclohexenone
識別子と物理属性
| CAS No. | 5323-87-5 |
|---|---|
| 分子式 | C8H12O2 |
| 平均分子量 | 140.18 g/mol |
| 単同位体質量 | 140.08372962 g/mol |
| SMILES | CCOC1=CC(=O)CCC1 |
| InChIKey | JWCFJPLIRVYENQ-UHFFFAOYSA-N |
| PubChem CID | 79216 |
| EC No. | 226-190-7 |
| DTXSID | DTXSID30201326 |
| 現地名 | 3-エトキシ-2-シクロヘキセン-1-オン |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 26.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 159 |
| 沸点 | 76-78 °C/1 mmHg (lit.) |
| 密度 | 0.963 g/mL at 25 °C (lit.) |
| 屈折率 | 1.503-1.505 |
| 引火点 | 107 °C |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 結晶性粉末 |
| 色 | オフホワイトからピーチ |
| 溶解度 | 水にわずかに溶ける。 |
| 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（分配係数） | 0.489 (est) |
| CAS データベース | 5323-87-5(CAS DataBase Reference) |
化学的特性
Clear colorless to pale yellow liquid
安全性と法規制
| GHS 分類 | 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%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29145000 |
| 消防法 | 危-4-3-III |
| 安全措置（S） | 24/25 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
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.