기본 정보
- CAS
51725-82-7- 표준 SMILES
CCOC(=O)CC(=O)c1ccccc1C- InChIKey
UNULPFKXRJPSCO-UHFFFAOYSA-N- 분자식
- C12H14O3
- 평균 분자량
- 206.24 g/mol
- 단동위원소 질량
- 206.09429431
이름 및 식별자
- 우선 이름
- Ethyl 2-methyl-beta-oxobenzenepropanoate
- IUPAC
- ethyl 3-(2-methylphenyl)-3-oxopropanoate
- 현지명
- 3-OXO-3-O-톨릴-프로피온산에틸에스테르
- 영어명
- 3-Oxo-3-o-tolyl-propionic acid ethyl ester
- 분자식
- C12H14O3
- 분자량
- 206.24
이름 및 동의어
51725-82-7RefChem:1084817Ethyl 2-methyl-beta-oxobenzenepropanoateEthyl 3-oxo-3-(o-tolyl)propanoateethyl 3-(2-methylphenyl)-3-oxopropanoateEthyl (2-methylbenzoyl)acetate3-Oxo-3-o-tolyl-propionic acid ethyl esterMFCD03424817Ethyl 2-(2-methylbenzoyl)acetateethyl 2-methylbenzoylacetateethyl 3-oxo-3-o-tolylpropanoateEthyl o-toluoylacetate
이름 더 보기
3-OXO-3-O-톨릴-프로피온산에틸에스테르3-OXO-3-O-TOLYLPROPANOATEEthyl o-methylbenzoylacetateEthyl 3-(o-tolyl)-3-oxopropanoateEthyl (2-methylbenzoyl)acetate 97%2-Methylbenzoylacetic acid ethyl ester
3-Oxo-3-(2-tolyl)propionic acid ethyl esterSCHEMBL406193DTXSID70375090Ethyl 3-Oxo-3-(o-tolyl)propionateSTL134824ethyl 3-(o-tolyl)-3-oxo-propanoateAKOS005744946Ethyl (2-methylbenzoyl)acetate, 97%
데이터베이스 식별자
- CAS
51725-82-7- PubChem CID
- 2760276
- DTXSID
DTXSID70375090- Nikkaji
- J62.869G
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 235
물리화학적 성질
- 끓는 점
- 256 · 256-257 °C(lit.)
- 밀도
- 1.069 g/mL · 1.069 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.5255(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 10 · 10.00±0.46(Predicted)
- 색상
- Colorless to Light yellow to Light orange
- InChI
- 1S/C12H14O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
- InChIKey
- UNULPFKXRJPSCO-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(=O)c1ccccc1C
안전 및 규제
안전 데이터
- wgk
- 3
- HS 번호
- 2918.30.3000
- 스토리지 클래스
- 12 - Non Combustible Liquids
화학 및 산업
응용 분야
용도Reactant for:• ;Preparation of highly substituted furans by tandem condensation-cyclization reactions using bismuth triflate catalyst1• ;Co/Mn-mediated oxidative cross-coupling2• ;Enantioselective ruthenium-catalyzed hydrogenation3• ;Preparation of cambinol analogs for sirtuin inhibition with antitumor action4
일반 설명Ethyl (2-methylbenzoyl)acetate is a β-keto ester. It undergoes Co/Mn mediated oxidative coupling reaction with various indole derivatives.
상·하류 제품 정보
상류 원료
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