Ethyl 3-methyl-2-oxobutyrate

HCID 88406

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 20201-24-5
표준 SMILES: CCOC(=O)C(=O)C(C)C
InChIKey: CKTYYUQUWFEUCO-UHFFFAOYSA-N
분자식: C7H12O3
평균 분자량: 144.17 g/mol
단동위원소 질량: 144.07864424

이름 및 식별자

우선 이름: Ethyl 3-methyl-2-oxobutyrate
IUPAC: ethyl 3-methyl-2-oxobutanoate
영어명: Ethyl 3-methyl-2-oxobutyrate
분자식: C7H12O3
분자량: 144.17

이름 및 동의어

20201-24-5Ethyl 3-methyl-2-oxobutyrateEthyl 3-methyl-2-oxobutanoateEINECS 243-587-0DTXSID20174050RefChem:595018DTXCID7096541243-587-0Butanoic acid, 3-methyl-2-oxo-, ethyl esterEthyl dimethylpyruvateEthyl 2-methyl-2-oxobutyrateMFCD00009122

이름 더 보기

RMA-110Ethyl 2-oxo-3-methylbutyrateethyle3-methyl-2-oxobutyrateEthyl 2-oxo-3-methylbutanoateEthyl 3-methyl-2-oxobutyrate,95%2-Oxyisovaleric acid ethyl ester

ethyl 3-methyl-2-oxo-butanoateSCHEMBL166879ethyl-3-methyl-2-oxobutanoateEthyl 3-methyl-2-oxobutyrate, 97%3-Methyl-2-oxo-butyric acid ethyl esterSY027369EN300-20843Ketovaline ethyl ester

데이터베이스 식별자

CAS: 20201-24-5
PubChem CID: 88406
DTXSID: DTXSID20174050
ChEMBL: CHEMBL172106
UNII: PLD5SDR4SK
EC Number: 243-587-0
Nikkaji: J280.477H

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 138

물리화학적 성질

끓는 점: 62 °C/11 · 62 °C/11 mmHg (lit.)
밀도: 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.410(lit.)
인화점: 110 °F · 110 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 맑은 연한 노란색
수용성: 물에 약간 용해됩니다.
BRN: 1756668 · 1756668
InChI: InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3
InChIKey: CKTYYUQUWFEUCO-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)C(C)C

화학적 성질

clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 3272 3/PG 3
HS 번호: 29183000
risk_code: 10
safety_code: 16
포장분류: III
위험 등급: 3.2
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도Ethyl 3-methyl-2-oxobutyrate was used in the synthesis of (2SR,4SR)-5(S)-(N-Boc)-amino-6-cyclohexyl-4-hydoxy-2-isopropyl hexanoic acid.

일반 설명Ethyl 3-methyl-2-oxobutyrate reacts with a variety of allyl halides in the presence of indium to afford hydroxy unsaturated carbonyl compounds. Conformational behaviour of ethyl 3-methyl-2-oxobutyrate was investigated using solution FTIR in combination with ab initio calculations.