Ethyl 2-butynoate
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기본 정보
- CAS
4341-76-8- 표준 SMILES
CC#CC(=O)OCC- InChIKey
FCJJZKCJURDYNF-UHFFFAOYSA-N- 분자식
- C6H8O2
- 평균 분자량
- 112.13 g/mol
- 단동위원소 질량
- 112.05242949
이름 및 식별자
- 우선 이름
- Ethyl 2-butynoate
- IUPAC
- ethyl but-2-ynoate
- 영어명
- Ethyl 2-butynoate
- 분자식
- C6H8O2
- 분자량
- 112.13
이름 및 동의어
Ethyl 2-butynoate4341-76-8Ethyl tetrolate6UG3A7S3GBDTXSID20195846RefChem:594264DTXCID60118337224-395-6ethyl but-2-ynoate2-Butynoic Acid Ethyl Ester2-Butynoic acid, ethyl esterbut-2-ynoic acid ethyl ester
이름 더 보기
2-butynoateEthyl ButynoateEthyltetrolate,Tethyle2-butynoateEthyl2-butynoate,98+%Ethyl 2-butynoate, 95%Ethyl 3-methylpropiolate
MFCD00015182ETHYL-2-BUTYNOATETetrolic Acid Ethyl EsterEthyl 2-butynoate, 98%ethyl but-2-ynoatAS-14742T1052Ethyl2-butynoate
데이터베이스 식별자
- CAS
4341-76-8- PubChem CID
- 78043
- DTXSID
DTXSID20195846- ChEMBL
CHEMBL4094027- UNII
- 6UG3A7S3GB
- EC Number
- 224-395-6
- Nikkaji
- J2.513.905D、J205.719K
물성
구조 계산 물성보충 중
- XLogP
- 1.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 135
물리화학적 성질
- 끓는 점
- 160 · 160-161 °C/730 mmHg (lit.)
- 밀도
- 0.962 g/mL · 0.962 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.436(lit.)
- 인화점
- 145 °F · 145 °F
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 클로로포름, 에틸아세테이트에 용해됨
- 물리적 상태
- 가루
- Specific Gravity
- 0.962 · 0.962
- 색상
- 회색에서 빨간색, 갈색까지
- 수용성
- 물, 클로로포름 및 에틸 아세테이트와 혼합 가능합니다.
- BRN
- 1744948 · 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
- 2 · Ethyl 2-butynoate(4341-76-8)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (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 exposure; Respiratory 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.
유해성 정보
Hazard Classes and CategoriesFlam. Liq. 3 (10.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
안전 데이터
- wgk
- 3
- ridadr
- 1993
- HS 번호
- 29161900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 3.2
- F 고인화성물질
- 10-23
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Ethyl 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 설명Ethyl 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.
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