3-OXO-3-M-톨릴-프로피온산에틸에스테르

Ethyl 3-(3-methylphenyl)-3-oxopropanoate

HCID 2760277

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 33166-79-9
표준 SMILES: CCOC(=O)CC(=O)c1cccc(C)c1
InChIKey: LLFKVNDSLHMEQC-UHFFFAOYSA-N
분자식: C12H14O3
평균 분자량: 206.24 g/mol
단동위원소 질량: 206.09429431

이름 및 식별자

우선 이름: Ethyl 3-(3-methylphenyl)-3-oxopropanoate
IUPAC: ethyl 3-(3-methylphenyl)-3-oxopropanoate
현지명: 3-OXO-3-M-톨릴-프로피온산에틸에스테르
영어명: 3-OXO-3-M-TOLYL-PROPIONIC ACID ETHYL ESTER
분자식: C12H14O3
분자량: 206.24

이름 및 동의어

33166-79-9ethyl 3-(3-methylphenyl)-3-oxopropanoateDTXSID30375091RefChem:343169DTXCID90326120Ethyl 3-oxo-3-(m-tolyl)propanoateEthyl (3-methylbenzoyl)acetateMFCD034248163-Oxo-3-m-tolyl-propionic acid ethyl esterbenzenepropanoic acid, 3-methyl-beta-oxo-, ethyl ester3-Oxo-3-(3-tolyl)propionic acid ethyl ester3-OXO-3-M-TOLYL-PROPIONICACIDETHYLESTER

이름 더 보기

3-OXO-3-M-톨릴-프로피온산에틸에스테르Ethyl m-toluoylacetateEthyl m-methylbenzoylacetateETHYL 3-OXO-3-M-TOLYLPROPANOATEEthyl 2-(3-methylbenzoyl)acetateEthyl 3-oxo-3-(m-tolyl)propionateEthyl 3-(m-tolyl)-3-oxopropanoate2-[(3-methylphenyl)-oxomethyl]butanoate

ethyl 3-methyl-benzoyl-acetateSCHEMBL1167294CHEMBL5286399ALBB-020946ethyl 3-(m-tolyl)-3-oxo-propanoateAKOS0002664013-Oxo-3-m-tolylpropionate ethyl esterCS-W005940

데이터베이스 식별자

CAS: 33166-79-9
PubChem CID: 2760277
DTXSID: DTXSID30375091
ChEMBL: CHEMBL5286399
EC Number: 673-421-6
Nikkaji: J2.081.296F

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 43.4 Å²
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: 273 · 273-274 °C(lit.)
밀도: 1.083 g/mL · 1.083 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5290(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
InChI: 1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
InChIKey: LLFKVNDSLHMEQC-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)c1cccc(C)c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Reactant for:• ;Stereoselective ketonization-olefination of indoles by Co/Mn-mediated oxidative cross-coupling of indoles via dioxygen activation1• ;Enantioselective Michael reaction2• ;SEGPhos-ruthenium-catalyzed asymmetric hydrogenation3