아세토아세트산터셔리부틸에스테르
Tert-butyl acetoacetate
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
1694-31-1- 표준 SMILES
CC(=O)CC(=O)OC(C)(C)C- InChIKey
JKUYRAMKJLMYLO-UHFFFAOYSA-N- 분자식
- C8H14O3
- 평균 분자량
- 158.19 g/mol
- 단동위원소 질량
- 158.09429431
이름 및 식별자
- 우선 이름
- Tert-butyl acetoacetate
- IUPAC
- tert-butyl 3-oxobutanoate
- 현지명
- 아세토아세트산터셔리부틸에스테르
- 영어명
- tert-Butyl acetoacetate
- 분자식
- C8H14O3
- 분자량
- 158.2
이름 및 동의어
tert-butyl acetoacetate1694-31-1tert-Butyl 3-oxobutanoatet-Butyl acetoacetateButanoic acid, 3-oxo-, 1,1-dimethylethyl esterAcetoacetic acid, tert-butyl estertert-Butyl 3-oxobutyrateAcetoacetic Acid tert-Butyl Estertert-Butyl OxobutyrateMFCD00008811t-butylacetoacetateTBAA
이름 더 보기
아세토아세트산터셔리부틸에스테르1,1-디메틸에틸3-옥소부탄산TERT-뷰틸 아세토아세테이트ACTBBeta-actinbactactbabactzfbactin1CEDI-002
tert-butylacetoacetateDTXSID4044402Sunitinib Impurity 421D3DOS61GX1,1-dimethylethyl acetoacetateNSC-42869Butyl acetoacetate, tert-UNII-1D3DOS61GX
데이터베이스 식별자
- CAS
1694-31-1- PubChem CID
- 15538
- DTXSID
DTXSID4044402- ChEMBL
CHEMBL3187029- UNII
- 1D3DOS61GX
- EC Number
- 216-904-5
- Nikkaji
- J100.916H
물성
구조 계산 물성보충 중
- XLogP
- 1
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 165
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
Density0.954 @25 °C
Physical Description
Liquid
Colorless odorless liquid; [Eastman Chemical MSDS]
물리화학적 성질
- 녹는점
- -38 °C · -38 °C (lit.)
- 끓는 점
- 71 · 71-72 °C/11 mmHg (lit.)
- 밀도
- 0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
- 증기압
- 79.32 Pa · 79.32Pa at 25℃
- 굴절률
- 20 · n20/D 1.419
- 인화점
- 150 °F · 150 °F
- 저장 조건
- -20 °C · -20°C
- 용해도
- 9 g/L · 9g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 10.71 · 10.71±0.46(Predicted)
- 색상
- 투명한
- 수소이온지수(pH)
- 5.7 · 5.7 (9g/l, H2O, 20℃)
- 폭발한계
- 1.1 % · 1.1%(V)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 96.1% (49 of 51) of all reports.
Not Classified
Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester
Butanoic 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/12377
Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA slight eye irritant in rabbits; Not irritating or sensitizing to guinea pig skin; [Eastman Chemical MSDS]
Hazard Classes and CategoriesNot Classified
안전 및 보호
Protective Action Criteria (PAC)
13 [mg/m3]
150 [mg/m3]
890 [mg/m3]
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
UsesUsed as a chemical intermediate; [Eastman Chemical MSDS]
U.S. Production2023: 35,274 lb
Industry UsesSurface modifier
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: ACTIVE
응용 분야
용도tert-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 설명tert-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.
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
219건
화합물 노트
불러오는 중…