Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-히드록시-2-메틸부틸산
2-히드록시-2-메틸부틸산 · 2-하이드록시-2-메틸부티르산 · 2-HYDROXY-2-METHYLBUTANOIC ACID · 2-HYDROXY-2-METHYL-N-BUTYRIC ACID · DK764 · 2-Hydroxy-2-methylbu · 2-hydroxy-2-methyl-butanoicaci · 2-HYDROXY-2-METHYLBUTYRIC ACID
식별자 및 물리적 특성
| CAS No. | 3739-30-8 |
|---|---|
| 분자식 | C5H10O3 |
| 평균 분자량 | 118.13 g/mol |
| 단동위원소 질량 | 118.06299418 g/mol |
| SMILES | CCC(C)(O)C(=O)O |
| InChIKey | MBIQENSCDNJOIY-UHFFFAOYSA-N |
| PubChem CID | 95433 |
| ChEBI | CHEBI:68454 |
| EC No. | 223-120-7 |
| DTXSID | DTXSID70863265 |
| 현지명 | 2-히드록시-2-메틸부틸산 |
화학 및 물리적 성질
| XLogP | 0.3 |
|---|---|
| 극성 표면적 | 57.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 99.8 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105] |
| 녹는점 | 74 °C73-75 °C (lit.) |
| Physical Description | Solid |
| 끓는 점 | 109 °C / 9mmHg |
| 밀도 | 1.144±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO에 용해됨 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | pK1:3.991 (18°C) |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 거의 투명하게 |
| InChI | 1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) |
| InChIKey | MBIQENSCDNJOIY-UHFFFAOYSA-N |
| SMILES | CCC(C)(O)C(O)=O |
| NIST | 2-Hydroxy-2-methylbutyric acid(3739-30-8) |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid , 2-hydroxy-2-methyl-Butanoic acid, 2-hydroxy-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2918199890 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Hydroxy-2-methylbutyric acid can be used as:A complexing agent in a new electrolytic system, applicable in the isotachophoretic lanthanide separation.An aldehyde surrogate to prepare pyrrolo[1,2-a]quinoxaline derivatives by reacting with 2-(1H-pyrrol-1-yl)aniline.A starting material to synthesize Cr(V) reagent named sodium bis(2-hydroxy-2-methylbutyrato)oxochromate(V) (Aldrich cat. no. ALD00006) applicable in the total synthesis of ()-taxuyunnanine D.