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기본 정보
- CAS
1522-46-9- 표준 SMILES
CCOC(=O)C(C(C)=O)C(C)C- InChIKey
DMIFFKCVURTPTG-UHFFFAOYSA-N- 분자식
- C9H16O3
- 평균 분자량
- 172.22 g/mol
- 단동위원소 질량
- 172.10994437
이름 및 식별자
- 우선 이름
- Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
- IUPAC
- ethyl 2-acetyl-3-methylbutanoate
- 현지명
- 에틸2-이소프로필아세토아세테이트
- 영어명
- Ethyl 2-isopropylacetoacetate
- 분자식
- C9H16O3
- 분자량
- 172.22
이름 및 동의어
Ethyl 2-acetyl-3-methylbutanoate1522-46-9Butanoic acid, 2-acetyl-3-methyl-, ethyl esterEINECS 216-192-6NSC 18754NSC 25315NSC 54978AI3-11197DTXSID60870882RefChem:122084DTXCID80818564DMIFFKCVURTPTG-UHFFFAOYSA-N
이름 더 보기
에틸2-이소프로필아세토아세테이트Nsc18754ETHYL-ISO-PROPYLACETOACETATEETHYL A-ISOPROPYLACETOACETATEETHYL 2-ISO-PROPYLACETOACETATEETHYL-ALPHA-ISOPROPYLACETOACETATEEthyl 2-Isopropylacetoacetate >Isovaleric acid, a-acetyl, ethyl ester
Ethyl 2-isopropylacetoacetate2-Isopropylacetoacetic acid ethyl esterMFCD00042884Ethyl alpha-isopropylacetoacetateEthyl 2-acetyl-3-methylbutyrateAcetoacetic acid, 2-isopropyl-, ethyl ester152548-74-8Ethyl .alpha.-isopropylacetoacetate
데이터베이스 식별자
- CAS
1522-46-9- PubChem CID
- 95544
- DTXSID
DTXSID60870882- EC Number
- 216-192-6
- Nikkaji
- J80.222K
물성
구조 계산 물성보충 중
- XLogP
- 1.7
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 173
물리화학적 성질
- 끓는 점
- 82 · 82-85 °C/12 mmHg (lit.)
- 밀도
- 0.962 g/mL · 0.962 g/mL at 20 °C (lit.)
- 굴절률
- 20 · n20/D 1.425
- 인화점
- 76 °C · 76 °C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름, 에틸아세테이트에 용해됨
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- 12.28 · 12.28±0.46(Predicted)
- 색상
- 무색의
- BRN
- 636360 · 636360
- InChI
- InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
- InChIKey
- DMIFFKCVURTPTG-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(C(C)=O)C(C)C
- LogP
- 1.584 · 1.584 (est)
- NIST
- 2 · Butanoic acid, 2-acetyl-3-methyl-, ethyl ester(1522-46-9)
- EPA
- 2 · Ethyl 2-isopropylacetoacetate (1522-46-9)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
규제 정보
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 2918300090
- safety_code
- 23-24/25
- 기존화학 물질
- KE-00122
- 스토리지 클래스
화학 및 산업
용도 및 제조
General Manufacturing InformationButanoic acid, 2-acetyl-3-methyl-, ethyl ester: INACTIVE
응용 분야
개요Ethyl 2-isopropylacetoacetate is a β-keto ester compound with an isopropyl substitution at the α-position between the two carbonyls. It is potentially useful as in synthetic applications as a precursor to α,α-disubstituted β-keto esters, and the α-Me and α-Et analogs have been used in the preparation of stereodefined α,α-disubstituted amino acids.
용도Ethyl 2-Isopropylacetoacetate is a reactant in the preparation of nonracemic arylhydroxymethylpyrrolidinylmethylphenyl thiazoleacetamides and cyclopentathiazolecarboxamides as conformationally restricted β3-adrenoceptor agonists as a potential treatment for overactive bladder.
상·하류 제품 정보
하류 제품
공급사59 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
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