Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
디아세토아세트산에일에스테르
디아세토아세트산에일에스테르 · 에틸2-아세틸아세토아세테이트 · 에틸 2-아세틸아세토아세테이트 · Ethyl 2-acetyl-3-oxobutanoate · AKOS MSC-0244 · ETHYL DIACETOACETATE · ETHYL DIACETYL ACETATE · Diethyl diacetoacetate
식별자 및 물리적 특성
| CAS No. | 603-69-0 |
|---|---|
| 분자식 | C8H12O4 |
| 평균 분자량 | 172.18 g/mol |
| 단동위원소 질량 | 172.07355886 g/mol |
| SMILES | CCOC(=O)C(C(C)=O)C(C)=O |
| InChIKey | YMCDYRGMTRCAPZ-UHFFFAOYSA-N |
| PubChem CID | 79063 |
| EC No. | 210-053-3 |
| DTXSID | DTXSID80209059 |
| 현지명 | 디아세토아세트산에일에스테르 |
화학 및 물리적 성질
| XLogP | 0.3 |
|---|---|
| 극성 표면적 | 60.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 193 |
| 끓는 점 | 104-105 °C/17 mmHg (lit.) |
| 밀도 | 1.104 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.47(lit.) |
| 인화점 | 185 °F |
| 저장 조건 | Store at room temperature |
| pKa(산도 계수) | 6.93±0.46(Predicted) |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Light yellow to Light orange |
| 용해도 | 물과 섞이지 않습니다. |
| BRN | 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(분배 계수) | 2.480 (est) |
| NIST | Ethyl diacetylacetate(603-69-0) |
화학적 성질
clear colorless to yellow liquid
안전 및 규제
| GHS 분류 | WarningH315 (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 exposureRespiratory 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. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (89.1%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29183000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37/39-37/39 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Ethyl 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 설명
Ethyl diacetoacetate reacts with o-phenylenediamine to yield 2-methylbenzimidazole perchlorate.