Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
아세토아세트산터셔리부틸에스테르
아세토아세트산터셔리부틸에스테르 · 1,1-디메틸에틸3-옥소부탄산 · TERT-뷰틸 아세토아세테이트 · TBAA · tert-Butyl 3-oxobutanoate · T-BUTYL ACETOACETATE · ACTB · Beta-actin
식별자 및 물리적 특성
| CAS No. | 1694-31-1 |
|---|---|
| 분자식 | C8H14O3 |
| 평균 분자량 | 158.19 g/mol |
| 단동위원소 질량 | 158.09429431 g/mol |
| SMILES | CC(=O)CC(=O)OC(C)(C)C |
| InChIKey | JKUYRAMKJLMYLO-UHFFFAOYSA-N |
| PubChem CID | 15538 |
| ChEMBL | CHEMBL3187029 |
| EC No. | 216-904-5 |
| DTXSID | DTXSID4044402 |
| 현지명 | 아세토아세트산터셔리부틸에스테르 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 43.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 165 |
| 물질 분류 | Other Classes -> Esters, Other |
| 밀도 | 0.954 @25 °C0.954 g/mL at 25 °C (lit.) |
| Physical Description | LiquidColorless odorless liquid[Eastman Chemical MSDS] |
| 녹는점 | -38 °C (lit.) |
| 끓는 점 | 71-72 °C/11 mmHg (lit.) |
| 증기압 | 79.32Pa at 25℃ |
| 굴절률 | n20/D 1.419 |
| 인화점 | 150 °F |
| 저장 조건 | -20°C |
| 용해도 | 9g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 10.71±0.46(Predicted) |
| 색상 | 투명한 |
| pH | 5.7 (9g/l, H2O, 20℃) |
| 폭발한계 | 1.1%(V) |
| 생물학적 소스 | rabbit |
| 용해도 | 물에 불용성(9g/L). |
| BRN | 1680303 |
| InChI | 1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3 |
| InChIKey | JKUYRAMKJLMYLO-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)OC(C)(C)C |
| LogP(분배 계수) | 0.67-1.41 at 20℃ |
| NIST | Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester(1694-31-1) |
| EPA | tert-Butyl acetoacetate (1694-31-1) |
화학적 성질
liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 96.1% (49 of 51) of all reports.Not ClassifiedAggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-oxo-, 1,1-dimethylethyl esterButanoic acid, 3-oxo-, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12377Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A slight eye irritant in rabbitsNot irritating or sensitizing to guinea pig skin[Eastman Chemical MSDS] |
| Hazard Classes and Categories | Not Classified |
| Protective Action Criteria (PAC) | 13 [mg/m3]150 [mg/m3]890 [mg/m3] |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 3272 |
| 관세 코드 | 29183000 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 24/25 |
| 포장분류 | III |
| 위험 등급 | 3.2 |
| 기존화학 물질 | 97-3-83 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
tert-Butyl acetoacetate is used as intermediate for the syntheses of different organic chemicals. Raw material in pharmaceutical Industry, In agrochemical industry. Reagent for Acyloin synthesis and ,β - unsaturated ketones synthesis.
일반 설명
tert-Butyl acetoacetate (t-BAA) is a cheap and easy to store commercial reagent. Reaction demonstrated that the more hindered tert-butyl acetoacetate (t-BAA, la) is ca.15-20-fold more reactive than the more commonly used methyl or ethyl analogs. It is widely employed as an acetoacetylating reagent.