디아세토아세트산에일에스테르
Ethyl 2-acetylacetoacetate
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기본 정보
- CAS
603-69-0- 표준 SMILES
CCOC(=O)C(C(C)=O)C(C)=O- InChIKey
YMCDYRGMTRCAPZ-UHFFFAOYSA-N- 분자식
- C8H12O4
- 평균 분자량
- 172.18 g/mol
- 단동위원소 질량
- 172.07355886
이름 및 식별자
- 우선 이름
- Ethyl 2-acetylacetoacetate
- IUPAC
- ethyl 2-acetyl-3-oxobutanoate
- 현지명
- 디아세토아세트산에일에스테르
- 영어명
- Ethyl diacetoacetate
- 분자식
- C8H12O4
- 분자량
- 172.18
이름 및 동의어
603-69-0Ethyl 2-acetylacetoacetateButanoic acid, 2-acetyl-3-oxo-, ethyl esterEINECS 210-053-3DTXSID80209059NSC 345RefChem:594068DTXCID50131550210-053-3Ethyl diacetoacetateEthyl 2-acetyl-3-oxobutanoateEthyl diacetylacetate
이름 더 보기
디아세토아세트산에일에스테르에틸2-아세틸아세토아세테이트에틸 2-아세틸아세토아세테이트AKOS MSC-0244ETHYL DIACETYL ACETATEDiethyl diacetoacetateEthylDiacetoacetate>Ethyldiacetoacetate,95%Ethyl diacetoacetate,97%Ethyl 2-Acetyl-3-Oxobutanoa
K6CX8BFF7JMFCD000098642-acetyl-3-oxobutyric acid ethyl esterUNII-K6CX8BFF7JDiacetylessigsaure-athylester2-acetyl-3-oxo-butyric acid ethyl esterAcetoacetic acid, 2-acetyl-, ethyl esterSCHEMBL123766
데이터베이스 식별자
- CAS
603-69-0- PubChem CID
- 79063
- DTXSID
DTXSID80209059- UNII
- K6CX8BFF7J
- EC Number
- 210-053-3
- Nikkaji
- J6.811J
물성
구조 계산 물성보충 중
- XLogP
- 0.3
- 극성 표면적
- 60.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 193
물리화학적 성질
- 끓는 점
- 104 · 104-105 °C/17 mmHg (lit.)
- 밀도
- 1.104 g/mL · 1.104 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.47(lit.)
- 인화점
- 185 °F · 185 °F
- 저장 조건
- Store at room temperature
- 산도 계수 (pKa)
- 6.93 · 6.93±0.46(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- Colorless to Light yellow to Light orange
- 수용성
- 물과 섞이지 않습니다.
- BRN
- 775014 · 775014
- InChI
- 1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
- InChIKey
- YMCDYRGMTRCAPZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C(C)=O)C(C)=O
- LogP
- 2.48 · 2.480 (est)
- NIST
- Ethyl diacetylacetate(603-69-0)
화학적 성질
clear colorless to yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (89.1%)
규제 정보
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester
안전 데이터
- wgk
- 3
화학 및 산업
응용 분야
용도Ethyl diacetoacetate is used in the preparation of 3-acetyl-6-chloro-7-hydroxy-4-methylcoumarin. It is used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
일반 설명Ethyl diacetoacetate reacts with o-phenylenediamine to yield 2-methylbenzimidazole perchlorate.
상·하류 제품 정보
하류 제품
관련 반응
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