Ethyl 2-butynoate
2-butynoate · ETHYL TETROLATE · Ethyl Butynoate · Ethyltetrolate,T · ETHYL 2-BUTYNOATE · ethyle2-butynoate · Ethyl2-butynoate,98+% · Ethyl 2-butynoate, 95%
식별자 및 물리적 특성
| CAS No. | 4341-76-8 |
|---|---|
| 분자식 | C6H8O2 |
| 평균 분자량 | 112.13 g/mol |
| 단동위원소 질량 | 112.05242949 g/mol |
| SMILES | CC#CC(=O)OCC |
| InChIKey | FCJJZKCJURDYNF-UHFFFAOYSA-N |
| PubChem CID | 78043 |
| ChEMBL | CHEMBL4094027 |
| EC No. | 224-395-6 |
| DTXSID | DTXSID20195846 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 135 |
| 끓는 점 | 160-161 °C/730 mmHg (lit.) |
| 밀도 | 0.962 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.436(lit.) |
| 인화점 | 145 °F |
| 저장 조건 | Inert atmosphere,2-8°C |
| 용해도 | 클로로포름, 에틸아세테이트에 용해됨 |
| 물리적 상태 | 가루 |
| 비중 | 0.962 |
| 색상 | 회색에서 빨간색, 갈색까지 |
| 용해도 | 물, 클로로포름 및 에틸 아세테이트와 혼합 가능합니다. |
| BRN | 1744948 |
| InChI | 1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3 |
| InChIKey | FCJJZKCJURDYNF-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C#CC |
| NIST | Ethyl 2-butynoate(4341-76-8) |
안전 및 규제
| GHS 분류 | WarningH226 (10.4%): Flammable liquid and vapor [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 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 8 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. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (10.4%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 1993 |
| 관세 코드 | 29161900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 포장분류 | III |
| 위험 등급 | 3.2Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| F 고인화성물질 | 10-23 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Ethyl 2-butynoate is used as a precursor for the synthesis of 3-ethyl, 1-methyl 1-(2-nitrophenyl)-cyclopent-3-ene-1,3-dicarboxylate, alkenylsilanols and tricyclic aziridine derivatives. It acts as a methanogenesis inhibitor. As an electron deficient alkyne derivative, it plays a vital role in the preparation of 1,3-dienes catalyzed by rhodium(I)/H8-BINAP complex.
일반 설명
Ethyl 2-butynoate, a 2-alkynoate is a methanogenesis inhibitor. It is an electron deficient internal alkyne that has been reported to undergo codimerization with alkenes to form 1,3-dienes catalyzed by rhodium(I)/H8-BINAP complex. The annulation of thioamides with ethyl 2-butynoate catalyzed by tri-n-butylphosphine to form thiazolines has been investigated.