Diethyl isopropylmalonate

HCID 12966CAS 759-36-4

기본 정보

표준 SMILES: CCOC(=O)C(C(=O)OCC)C(C)C
InChIKey: BYQFBFWERHXONI-UHFFFAOYSA-N
분자식: C10H18O4
평균 분자량: 202.25 g/mol
단동위원소 질량: 202.12050906

이름 및 식별자

우선 이름: Diethyl isopropylmalonate
IUPAC: diethyl 2-propan-2-ylpropanedioate
영어명: Diethyl isopropylmalonate
분자식: C10H18O4
분자량: 202.25

이름 및 동의어

DIETHYL ISOPROPYLMALONATE759-36-4Propanedioic acid, (1-methylethyl)-, diethyl esterEINECS 212-068-0NSC 1007AI3-05608DTXSID60226820RefChem:587237DTXCID90149311212-068-0InChI=1/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4HDiethyl 2-isopropylmalonate

이름 더 보기

DEIPMDiethyl isopropylDiethyl isopropylMalDiethylIsopropyMalonateDiethylisopropylmalonatDiethyl isopropylmaloteDiethylIsopropylmalonate>

Isopropyl diethyl malonate1,3-diethyl 2-(propan-2-yl)propanedioatediethyl 2-propan-2-ylpropanedioateEthyl isopropylmalonateIsopropylmalonic acid diethyl esterMFCD00040491diethyl 2-isopropylpropanedioate2-isopropyl-malonic acid diethyl ester

데이터베이스 식별자

CAS: 759-36-4
PubChem CID: 12966
DTXSID: DTXSID60226820
EC Number: 212-068-0
Nikkaji: J26.288I

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 14
형식 전하: 0
복잡도: 180

물리화학적 성질

끓는 점: 62 °C/0.35 · 62 °C/0.35 mmHg (lit.)
밀도: 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.42(lit.)
인화점: 198 °F · 198 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 13.43 · 13.43±0.46(Predicted)
색상: 무색
BRN: 1101711 · 1101711
InChI: InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
InChIKey: BYQFBFWERHXONI-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C(C)C)C(OCC)=O

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Propanedioic acid, (1-methylethyl)-, diethyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

안전 데이터

wgk: 1
ridadr: NA1993
HS 번호: 29171900
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Diethyl Isopropylmalonate can be used to treat CCR2-mediated disease.

일반 설명Diethyl isopropylmalonate reacts with chalcone by Michael addition, under high pressure and fluoride catalyst, to form compounds having quarternary C atoms.