Ethyl 2-oxocyclopentanecarboxylate
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기본 정보
- CAS
611-10-9- 표준 SMILES
CCOC(=O)C1CCCC1=O- InChIKey
JHZPNBKZPAWCJD-UHFFFAOYSA-N- 분자식
- C8H12O3
- 평균 분자량
- 156.18 g/mol
- 단동위원소 질량
- 156.07864424
개요
structure in first source
이름 및 식별자
- 우선 이름
- Ethyl 2-oxocyclopentanecarboxylate
- IUPAC
- ethyl 2-oxocyclopentane-1-carboxylate
- 영어명
- Ethyl 2-oxocyclopentanecarboxylate
- 분자식
- C8H12O3
- 분자량
- 156.18
이름 및 동의어
Ethyl 2-oxocyclopentanecarboxylate611-10-9DTXSID80871790RefChem:138631DTXCID20819414210-253-0ethyl 2-oxocyclopentane-1-carboxylate2-CarbethoxycyclopentanoneEthyl cyclopentanone-2-carboxylateMFCD00001412Cyclopentanecarboxylic acid, 2-oxo-, ethyl esterCyclopentanone-2-carboxylic acid ethyl ester
이름 더 보기
2-OxocyclopentanecarboxylateEhtyl2-oxocycLAKOS AU36-M83opentanecarboxyLEthyl 2-oxocyclopent
Ethyl 2-oxo-1-cyclopentanecarboxylate2-(Ethoxycarbonyl)cyclopentanoneEthyl 2-cyclopentanonecarboxylate.alpha.-(Carboethoxy)cyclopentanone2-Carboethoxycyclopentanone2-Ethoxycarbonylcyclopentanone2-Carbethoxy-1-cyclopentanone2-Oxocyclopentanecarboxylic acid ethyl ester
데이터베이스 식별자
- CAS
611-10-9- PubChem CID
- 69136
- DTXSID
DTXSID80871790- ChEMBL
CHEMBL3747058- EC Number
- 210-253-0
- Nikkaji
- J23.239D
물성
구조 계산 물성보충 중
- XLogP
- 0.9
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 174
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
Physical DescriptionClear colorless to light yellow liquid; [Acros Organics MSDS]
물리화학적 성질
- 끓는 점
- 102 · 102-104 °C/11 mmHg (lit.)
- 밀도
- 1.054 g/mL · 1.054 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.452(lit.)
- 인화점
- 172 °F · 172 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 12.02 · 12.02±0.20(Predicted)
- 색상
- 무색~담황색 투명
- 수용성
- 불용성
- BRN
- 387787 · 387787
- InChI
- InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3
- InChIKey
- JHZPNBKZPAWCJD-UHFFFAOYSA-N
- SMILES
- C1(C(OCC)=O)CCCC1=O
- LogP
- 0.33 · 0.330 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H227 (25%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationCyclopentanecarboxylic acid, 2-oxo-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryMay cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesFlam. Liq. 4 (25%)
안전 데이터
- wgk
- 3
- HS 번호
- 2918300090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 23-24/25-36/37-26
- 위험 등급
- IRRITANT
- F 고인화성물질
- 10
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
개요Ethyl 2-oxocyclopentanecarboxylate (EOCPC) is a multifunctional organic reagent that can be used as a pharmaceutical intermediate or raw material for chemical synthesis. EOCPC reacts with kaolinite to prepare intercalation compounds. It also participates in Michael reactions and diazonium transfer reactions for the preparation of other active ingredients.
용도Ethyl 2-oxocyclopentanecarboxylate was used in stereoselective synthesis of (±)-cis,cis-spiro[4.4]nonane-1,6-diol. It was also used in the synthesis of tanikolide.
일반 설명Phase-transfer benzylation reaction of ethyl 2-oxocyclopentanecarboxylate with benzyl bromide in microreactor has been investigated. Ethyl 2-oxocyclopentanecarboxylate participates in cobalt (II) Schiff′s base complex catalyzed oxidation of primary and secondary alcohols.
상·하류 제품 정보
상류 원료
관련 반응
190건
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