Tert-butyl acetoacetate (HCID 15538)

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 물성

XLogP: 1
극성 표면적: 43.4 Å²
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 · 2건

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)
생물학적 소스: rabbit
수용성: 물에 불용성(9g/L).
BRN: 1680303 · 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: 0.67 · 0.67-1.41 at 20℃
NIST: 3 · 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

GHS Classification · 3건

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 · 5건

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) · 3건

13 [mg/m3]

150 [mg/m3]

890 [mg/m3]

안전 데이터

wgk: 1
tsca: TSCA listed
ridadr: 3272
HS 번호: 29183000
risk_code: 36/37/38
safety_code: 24/25
포장분류: III
위험 등급: 3.2
기존화학 물질: 97-3-83
스토리지 클래스: 10 - Combustible liquids

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 · 2건

All Other Chemical Product and Preparation Manufacturing

Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: ACTIVE

응용 분야 · 2건

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

ETHYL 2-AMINO-4-METHYLTHIOPHENE-3-CARBOXYLATE ETHYL 4-CHLORO-3-METHYLTHIENO[2,3-B]PYRIDINE-5-CARBOXYLATE 5-METHYL-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDIN-4-ONE 4-CHLORO-5-METHYLTHIENO[2,3-D]PYRIMIDINE 2,2,6-트리메틸-4H-1,3-다이옥신-4-온 2-(CHLOROMETHYL)-5-METHYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE ETHYL 2-(5-FORMYL-2,4-DIMETHYL-1H-PYRROL-3-YL)ACETATE 아세토초산아닐리드 Methyl (R)-(-)-3-hydroxybuty랫드 e 1-(4-니트로페닐)-3-메틸-5-피라졸론 N,N'-(1,4-페닐렌)비스(아세토아세트아미드)N-벤질아세토아세트아미드

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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