3-ヒドロキシ-3-メチル-2-ブタノン
3-ヒドロキシ-3-メチル-2-ブタノン · 2-メチルブタン-2-オール-3-オン · 3-メチル-3-ヒドロキシ-2-ブタノン · 3-ヒドロキシ-3-メチルブタン-2-オン · 3‐ヒドロキシ‐3‐メチル‐2‐ブタノン · 3-Hydroxy-3-methylbutan-2-one · Methylacetoin · 3-Methylacetoin
識別子と物理属性
| CAS No. | 115-22-0 |
|---|---|
| 分子式 | C5H10O2 |
| 平均分子量 | 102.13 g/mol |
| 単同位体質量 | 102.06807956 g/mol |
| SMILES | CC(=O)C(C)(C)O |
| InChIKey | BNDRWEVUODOUDW-UHFFFAOYSA-N |
| PubChem CID | 8261 |
| ChEBI | CHEBI:179407 |
| EC No. | 204-073-1 |
| DTXSID | DTXSID60870468 |
| 現地名 | 3-ヒドロキシ-3-メチル-2-ブタノン |
化学・物理的性質
| XLogP | -0.1 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 1 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 84 |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Kovats Retention Index | 77877969170012621246123812431247 |
| 融点 | 84-85 °C |
| 沸点 | 140-141 °C (lit.) |
| 密度 | 0.971 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.415(lit.) |
| 引火点 | 108 °F |
| 貯蔵条件 | Flammables area |
| 溶解度 | クロロホルムに可溶。 |
| pKa（酸解離定数） | 13.28±0.29(Predicted) |
| 外観・状態 | 液体 |
| 色 | 無色透明～黄色または淡赤色 |
| BRN | 1616385 |
| InChI | 1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 |
| InChIKey | BNDRWEVUODOUDW-UHFFFAOYSA-N |
| SMILES | CC(=O)C(C)(C)O |
| LogP（分配係数） | 0.112 (est) |
| CAS データベース | 115-22-0(CAS DataBase Reference) |
| EPAの化学物質情報 | 2-Butanone, 3-hydroxy-3-methyl- (115-22-0) |
化学的特性
CLEAR COLOURLESS TO LIGHT YELLOW 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 45 reports by companies from 2 notifications to the ECHA C&L Inventory.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. |
|---|---|
| 有害性の概要 | An irritant[Alfa Aesar MSDS] See Diacetone alcohol. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 有害作用 | Neurotoxin - Acute solvent syndrome |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 1224 3/PG 3 |
| 税関コード | 29144000 |
| 危険文句（R） | 10 |
| 化審法 | (2)-594 |
| 消防法 | 危-4-2-III |
| 安全措置（S） | 23-24/25-22 |
| 危険等級 | 3Flam. Liq. 3 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
3-Hydroxy-3-methyl-2-butanone used to produce 2,5-dihydroxy-2-methyl-heptan-3-one, laboratory chemicals.
製法・合成法
製造方法
synthesis of 3-Hydroxy-3-methyl-2-butanone: 19ml of concentrated sulfuric acid (98wt%) was slowly mixed with 100ml of water, then 13g of yellow mercury oxide was added within 1.5h, 84g (1.0mol) of 2-methyl-3-butyn-2-ol was added dropwise to the sulfuric acid solution containing mercury oxide at 65-75°C, Then the reaction was stirred at 65-75°C for 30min, cooled to room temperature after the reaction was completed, the reaction product was subjected to suction filtration, the filtrate after suction filtration was extracted with ether (3×20ml), and the organic phase after extraction was water and hydrogen carbonate respectively. Washed with sodium solution, the washed organic phase was dried with anhydrous magnesium sulfate, and then filtered, the filtered filtrate was concentrated by rotary evaporation and then distilled, and the 140°C fraction was collected, 45.6 g of light yellow liquid was obtained as 3-hydroxy-3-methyl-2-butanone, and the yield was 32.2%.