Di-tert-butyl malonate

HCID 68324CAS 541-16-2

기본 정보

표준 SMILES: CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
InChIKey: CLPHAYNBNTVRDI-UHFFFAOYSA-N
분자식: C11H20O4
평균 분자량: 216.27 g/mol
단동위원소 질량: 216.13615912

이름 및 식별자

우선 이름: Di-tert-butyl malonate
IUPAC: ditert-butyl propanedioate
영어명: Di-tert-Butyl malonate
분자식: C11H20O4
분자량: 216.27

이름 및 동의어

Di-tert-butyl malonate541-16-2Propanedioic acid, bis(1,1-dimethylethyl) esterBis(1,1-dimethylethyl) malonate7E9XWT9380EINECS 208-769-6DTXSID8060244DI-TERT-BUTYL MALONATE [MI]Propanedioic acid 1,3-bis(1,1-dimethylethyl) esterPropanedioic acid, 1,3-bis(1,1-dimethylethyl) esterMALONIC ACID, DI-TERT-BUTYL ESTER1,3-Bis(1,1-dimethylethyl) propanedioate

이름 더 보기

Di-tert-Butyl maloteDi-tert-Butyl malonaDi-tetr butyl malonateDi-tert-butylMalonate>Di-t-butyl malonate, 98+%Di-tert-butylmalonate,98+%Malonic acid di-tert-butyl

RefChem:586107DTXCID2041591208-769-6ditert-butyl propanedioateMalonic Acid Di-tert-butyl EsterMFCD00008810di-t-Butylmalonatedi-t-butyl malonate

데이터베이스 식별자

CAS: 541-16-2
PubChem CID: 68324
DTXSID: DTXSID8060244
UNII: 7E9XWT9380
EC Number: 208-769-6
Nikkaji: J6.391F

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 216

물리화학적 성질

녹는점: -7 · -7--6 °C (lit.)
끓는 점: 110 · 110-111 °C/22 mmHg (lit.)
밀도: 0.966 g/mL · 0.966 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.418(lit.)
인화점: 88 °C · 88 °C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 에틸아세테이트에 용해됨
물리적 상태: 액체
산도 계수 (pKa): 11.87 · 11.87±0.46(Predicted)
색상: 무색투명~미황색
수용성: 물에는 거의 녹지 않습니다.
Merck: 14 · 14,3034
BRN: 1781766 · 1781766
InChI: 1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
InChIKey: CLPHAYNBNTVRDI-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
NIST: di-tert-Butyl malonate(541-16-2)
EPA: Propanedioic acid, bis(1,1-dimethylethyl) ester (541-16-2)

화학적 성질

clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H227 (25%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 4 (25%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29171910
risk_code: 36/37/38-24/25
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 1,3-bis(1,1-dimethylethyl) ester: INACTIVE

응용 분야 · 1건

용도Di-tert-butyl malonate, is used as a pharmaceutical intermediate. it can be used to produce Diazomalonsaeure-di-tert-butylester at the ambient temperature. It will need reagents cesium carbonate, p-toluenesulfonyl azide and solvent tetrahydrofuran with the reaction time of 1 hour. T