디아세토아세트산에일에스테르

Ethyl 2-acetylacetoacetate

HCID 79063CAS 603-69-0

부분 구조 검색 유사 구조 찾기

기본 정보

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 물성

XLogP: 0.3
극성 표면적: 60.4 Å²
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

GHS 분류

GHS Classification · 5건

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
HS 번호: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

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.