하이드록시-3-메틸-2-부타온
3-하이드록시-3-메틸-2-뷰탄온 · 3-하이드록시-3-메틸-2-부타논 · 3-히드록시-3-메틸-2-부타논 · 하이드록시-3-메틸-2-부타온 · 3-Hydroxy-3-methylbutan-2-one · Methylacetoin · 3-Methylacetoin · 3-HYDROXY-3-METHYL-2
식별자 및 물리적 특성
| CAS No. | 115-22-0 |
|---|---|
| 분자식 | C5H10O2 |
| 평균 분자량 | 102.13 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 하이드록시-3-메틸-2-부타온 |
화학 및 물리적 성질
| XLogP | -0.1 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 84 |
| Physical Description | Colorless liquid[Alfa Aesar MSDS] |
| Kovats Retention Index | 77877969170012621246123812431247 |
| 녹는점 | 84-85 °C |
| 끓는 점 | 140-141 °C (lit.) |
| 밀도 | 0.971 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.415(lit.) |
| 인화점 | 108 °F |
| 저장 조건 | Flammables area |
| 용해도 | 클로로포름에 용해됩니다. |
| pKa(산도 계수) | 13.28±0.29(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 무색~황색 또는 연한 빨간색으로 투명합니다. |
| 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(분배 계수) | 0.112 (est) |
| EPA | 2-Butanone, 3-hydroxy-3-methyl- (115-22-0) |
화학적 성질
CLEAR COLOURLESS TO LIGHT YELLOW LIQUID
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 유해성 요약 | An irritant[Alfa Aesar MSDS] See Diacetone alcohol. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 1224 3/PG 3 |
| 관세 코드 | 29144000 |
| 위험 문구(R) | 10 |
| 안전 문구(S) | 23-24/25-22 |
| 포장분류 | III |
| 위험 등급 | 3Flam. Liq. 3 |
| 기존화학 물질 | KE-20505 |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
3-Hydroxy-3-methyl-2-butanone used to produce 2,5-dihydroxy-2-methyl-heptan-3-one, laboratory chemicals.
제조 및 합성 방법
제조 방법
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%.