아세틸 카빈올
아세틸카빈올 · 2-Propanone, 1-hydroxy- · 1-hydroxypropan-2-one · ACETOL · 1-HYDROXY-2-PROPANONE · 1-hydroxy-propan-2-one · 2-oxopropanol · Hydroxyaceton
식별자 및 물리적 특성
| CAS No. | 116-09-6 |
|---|---|
| 분자식 | C3H6O2 |
| 평균 분자량 | 74.08 g/mol |
| 단동위원소 질량 | 74.03677943 g/mol |
| SMILES | CC(=O)CO |
| InChIKey | XLSMFKSTNGKWQX-UHFFFAOYSA-N |
| PubChem CID | 8299 |
| ChEBI | CHEBI:27957 |
| EC No. | 204-124-8 |
| DTXSID | DTXSID8051590 |
| 현지명 | 아세틸 카빈올 |
화학 및 물리적 성질
| XLogP | -0.7 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 5 |
| 형식 전하 | 0 |
| 복잡도 | 40.2 |
| 물질 분류 | Other Classes -> Other Organic Compounds |
| SpringerMaterials Properties | Schoenflies notation |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.079-1.085 (20 °C)1.082 @ 20°C1.082 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 1.00E+06 mg/L @ 20 °C (exp)Soluble in waterSoluble (in ethanol)물: 섞일 수 있음 |
| 끓는 점 | 145.00 to 146.00 °C. @ 760.00 mm Hg145-146 °C146 °C @760 [mm Hg]145-146 °C (lit.) |
| 녹는점 | -17 °C-17 °C (lit.) |
| 증기압 | 2.95 [mmHg]2.2 [mm Hg] @20 °C9.01hPa at 25℃ |
| 굴절률 | 1.419-1.430n20/D 1.425(lit.) |
| Physical Description | Colorless liquid with a peculiar odor[Merck Index] Clear light yellow liquid[Aldrich MSDS]Clear colourless to yellow liquidPungent, sweet-caramellic, somewhat choking etheral aroma |
| FEMA | 4462 | HYDROXYACETONE |
| 인화점 | 133 °F |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 13.14±0.10(Predicted) |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 액체 |
| 비중 | 1.090 (20/4℃) |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 매콤 달콤한 캐러멜의 미묘한 맛 |
| 향취 유형 | 캐러멜 같은 |
| 용해도 | 물, 알코올, 에테르와 섞입니다. |
| Merck | 14,65 |
| JECFA Number | 1945 |
| BRN | 605368 |
| 헨리 상수 | 7.7×101 mol/(m3Pa) at 25℃, Lee and Zhou (1993) |
| 안정성 | 안정적인. 가연성. 강한 산화제, 강산과 호환되지 않습니다. 습기로부터 보호 - 흡습성. |
| InChI | 1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 |
| InChIKey | XLSMFKSTNGKWQX-UHFFFAOYSA-N |
| SMILES | CC(=O)CO |
| LogP(분배 계수) | 0.3 at 25℃ |
| NIST | 2-Propanone, 1-hydroxy-(116-09-6) |
| EPA | 1-Hydroxyacetone (116-09-6) |
화학적 성질
colourless to yellow liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 34.9% (114 of 327) of reports.WarningH226 (65.1%): Flammable liquid and vapor [Warning Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P318, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 327 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Propanone, 1-hydroxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 09-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27189Acetone alcohol: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | May cause irritation[Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (65.1%) |
| Protective Action Criteria (PAC) | 6.0 [mg/m3]66 [mg/m3]400 [mg/m3] |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | UC2800000 |
| 운송 번호(UN) | UN 1224 3/PG 3 |
| 독성 | mmo-sat 500 mg/plate ABCHA6 47,2461,83 |
| 관세 코드 | 29144090 |
| 위험 문구(R) | 2017/10/16 |
| 안전 문구(S) | 23-24/25-5 |
| 포장분류 | III |
| 위험 등급 | 3Flam. Liq. 3Muta. 2 |
| 기존화학 물질 | KE-20864 |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
Hydroxyacetone is a chemical reagent used in various organic chemical reactions. It is a component of the Mannich reaction, amino acid caalyzes direct asymmetric aldol reactions. In the pharmaceutical setting, this compound is used in the synthesis of imidazoles acting as potent and orally active antihypertensive agents. It is also used in the syntheses of 2-oxo-propionaldehyde, imidazoles, polyols, acrolein, dyes and skin tanning agents. It yields (R)-1,2-propanediol upon reduction of hydroxyacetone in the presence of a microbial cell catalyst.
일반 설명
Hydroxyacetone (Acetol) is important for the manufacture of polyols, acrolein, dyes and skin tanning agents. It undergoes asymmetric reduction to yield (R)-1,2-propanediol in the presence of microbial cell catalyst.