메틸옥사아세트산디에틸에스테르

Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester

HCID 97750

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 759-65-9
표준 SMILES: CCOC(=O)C(=O)C(C)C(=O)OCC
InChIKey: OQOCQBJWOCRPQY-UHFFFAOYSA-N
분자식: C9H14O5
평균 분자량: 202.2 g/mol
단동위원소 질량: 202.08412355

개요

Diethyl 2-methyl-3-oxosuccinate is an ethyl ester, a diester, an alpha-ketoester and a beta-ketoester.

이름 및 식별자

우선 이름: Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester
IUPAC: diethyl 2-methyl-3-oxobutanedioate
현지명: 메틸옥사아세트산디에틸에스테르
영어명: Diethyl oxalpropionate
분자식: C9H14O5
분자량: 202.2

이름 및 동의어

Diethyl 2-methyl-3-oxosuccinate759-65-9diethyl 2-methyl-3-oxobutanedioateDiethyl methyloxobutanedioateButanedioic acid, methyloxo-, diethyl esterDiethyl 3-methyl-2-oxosuccinateEthyl alpha-ethoxalylpropionateDiethyl 2-methyloxosuccinateOxalacetic acid, methyl-, diethyl ester1,4-diethyl 2-methyl-3-oxobutanedioateButanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl esterNSC 33946

이름 더 보기

메틸옥사아세트산디에틸에스테르다이에틸 2-메틸옥소석시네이트Diethyl oxalpropionateDIETHYL OXALOPROPIONATEDIETHYL 2-OXALPROPIONATEDIETHYL METHYLOXALACETATEETHYL 2-ETHOXALYLPROPIONATEDiethylMethyloxalacetate>HYL 2-METHYL-3-OXOSUCCINATE

Propanoic acid, 2-(ethoxyoxoacetyl)-, ethyl esterEINECS 212-071-7AI3-05834CHEBI:16879DTXSID50883562Oxalacetic acid, methyl-, diethyl ester (8CI)RefChem:570894DTXCID101023082

데이터베이스 식별자

CAS: 759-65-9
PubChem CID: 97750
DTXSID: DTXSID50883562
ChEBI: CHEBI:16879
EC Number: 212-071-7
Nikkaji: J26.314A

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 69.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 14
형식 전하: 0
복잡도: 233

물리화학적 성질

끓는 점: 138 °C/23 · 138 °C/23 mmHg (lit.)
밀도: 1.073 g/mL · 1.073 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.432(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 헥산(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 9.3 · 9.30±0.46(Predicted)
색상: 투명 무색 ~ 담황색
BRN: 1783697 · 1783697
InChI: InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
InChIKey: OQOCQBJWOCRPQY-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)C(=O)C(OCC)=O
EPA: Butanedioic acid, methyloxo-, diethyl ester (759-65-9)

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Butanedioic acid, methyloxo-, diethyl ester

Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25780

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2917198090
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing InformationButanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester: ACTIVE

응용 분야 · 1건

용도Reactant involved in:• ;Synthesis of anticancer and antiviral agents1• ;Oxidation by organohypervalent iodine reagent2• ;Synthesis of monomers for preparation of functional polyesters3• ;Synthesis of calpain inhibitors4• ;Preparation of human A2A receptor antagonists5• ;Structural studies of dihydropteroate synthase inhibitors6

상·하류 제품 정보

상류 원료

하류 제품

메틸말론산디에틸에스테르 디에틸2,2-디메틸-3-옥소숙시네이트

공급사75 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

화합물 노트

불러오는 중…