ジシクロプロピル ケトン
ジシクロプロピル ケトン · ジシクロプロピルケトン · ジシクロプロピルメタノン · ジシクロプロピルケトン, 95% · DICYCLOPROPYLMETHANONE · CYCLOPROPYL KETONE · DICYLOPROPYL KETONE · BicyclopropylKetone
識別子と物理属性
| CAS No. | 1121-37-5 |
|---|---|
| 分子式 | C7H10O |
| 平均分子量 | 110.15 g/mol |
| 単同位体質量 | 110.07316494 g/mol |
| SMILES | O=C(C1CC1)C1CC1 |
| InChIKey | BIPUHAHGLJKIPK-UHFFFAOYSA-N |
| PubChem CID | 70721 |
| EC No. | 214-331-5 |
| DTXSID | DTXSID70149910 |
| 現地名 | ジシクロプロピル ケトン |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 2 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 106 |
| SpringerMaterials Properties | Schoenflies notation |
| 融点 | 44.0-44.5 °C |
| 沸点 | 160-162 °C(lit.) |
| 密度 | 0.977 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.467(lit.) |
| 引火点 | 103 °F |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | liquid |
| 比重 | 0.957 |
| 溶解度 | 水に溶ける。 |
| BRN | 774172 |
| ヘンリー定数 | 3.1×100 mol/(m3Pa) at 25℃, Bagno et al. (1991) |
| InChI | InChI=1S/C7H10O/c8-7(5-1-2-5)6-3-4-6/h5-6H,1-4H2 |
| InChIKey | BIPUHAHGLJKIPK-UHFFFAOYSA-N |
| SMILES | C(C1CC1)(C1CC1)=O |
| CAS データベース | 1121-37-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Methanone, dicyclopropyl-(1121-37-5) |
化学的特性
clear colourless to yellowish liquid
安全性と法規制
| GHS 分類 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 103 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 1224 3/PG 3 |
| 税関コード | 29142900 |
| 危険文句（R） | 10-36/37/38-20/21/22-5 |
| 消防法 | 危-4-2-III |
| 危険表示 | F,Xn |
| hazard_note | Harmful/Flammable |
| 安全措置（S） | 16-36-26-3 |
| 危険等級 | 3Flam. Liq. 3 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
用途
有機合成原料。
使用
Dicyclopropyl Ketone is used as a reagent in the synthesis of a new class of potent and selective agonists of dimeric carbamoylguanidine-type histamine H2 receptor ligands. Also used in the preparation of chemical space analogs of PNU-282,987 and SSR180711, which have nicotinic receptor activity.
製法・合成法
製造方法
Preparation of Dicyclopropyl ketoneReaction: To a one liter three-necked flask fitted with a reflux condenser and a metal Hershberg stirrer there was added 600 ml. of 20% sodium hydroxide and 165g . (0.9mole) of 1,7 -dichloro-4-heptanone. The mixture was refluxed for 30 minutes with vigorous stirring, then steam distilled until the characteristic odor of dicyclopropyl ketone was absent from the distillate. The distillate was then saturated with potassium carbonate, the upper layer separated and the water layer extracted once with ether. The combined organic layers were dried over potassium carbonate. after removal of the ether there was dist illed 69g. (70%) of dicyclopropyl ketone, b.p . 69° at 20 mm, nD25 1.4648-1.4654.