디에틸(1-메틸부틸)말로네이트

1,3-Diethyl 2-(1-methylbutyl)propanedioate

HCID 95449CAS 117-47-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCC(C)C(C(=O)OCC)C(=O)OCC
InChIKey: RQFSNEWORATSCC-UHFFFAOYSA-N
분자식: C12H22O4
평균 분자량: 230.3 g/mol
단동위원소 질량: 230.15180918

이름 및 식별자

우선 이름: 1,3-Diethyl 2-(1-methylbutyl)propanedioate
IUPAC: diethyl 2-pentan-2-ylpropanedioate
현지명: 디에틸(1-메틸부틸)말로네이트
영어명: Diethyl (1-methylbutyl)malonate
분자식: C12H22O4
분자량: 230.3

이름 및 동의어

117-47-5Diethyl (1-methylbutyl)malonateDTXSID2012679101,3-Diethyl 2-(1-methylbutyl)propanedioateRefChem:1052824DTXCID901698544204-193-4Diethyl (2-pentyl)malonateDiethyl 1-MethylbutylmalonateDiethyl 2-(pentan-2-yl)malonatediethyl 2-pentan-2-ylpropanedioate1-Methylbutyl malonic ester

이름 더 보기

디에틸(1-메틸부틸)말로네이트Diethyl (1-methylbutal)malonateDIETHYL SEC-AMYLMALONATEDIETHYL 1-METHYLBUTYLMALONATE: 87.8%1-METHYLBUTYLMALONIC ACID DIETHYL ESTER2-(1-methylbutyl)malonic acid diethyl ester2-pentan-2-ylpropanedioic acid diethyl ester(1-Methylbutyl)propanedioic acid diethyl ester

Propanedioic acid, 2-(1-methylbutyl)-, 1,3-diethyl ester1-(Methylbutyl)malonic acid diethyl esterMFCD00051558Diethyl sec-amyl malonate1,3-diethyl 2-(pentan-2-yl)propanedioate1-(Methylbutyl)malonic Acid Diethyl Ester; Diethyl (1-Methylbutyl)malonate; NSC 10820; NSC 62700; (1-Methylbutyl)-propanedioic Acid Diethyl EsterEINECS 204-193-4(1-methylbutyl)-malonic acid diethyl ester

데이터베이스 식별자

CAS: 117-47-5
PubChem CID: 95449
DTXSID: DTXSID201267910
EC Number: 204-193-4
Nikkaji: J148.055C

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 9
무거운 원자 수: 16
형식 전하: 0
복잡도: 207

물리화학적 성질

끓는 점: 118 · 118-119°C 9mm
밀도: 0 · 0,97 g/cm3
굴절률: 1.427 · 1.4270
인화점: 118 · 118-119°C/9mm
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 12.69 · 12.69±0.59(Predicted)
물리적 상태: 기름
색상: 투명 무색

안전 및 규제

안전 데이터

risk_code: 36/37/38
safety_code: 26-36/37/39

화학 및 산업

응용 분야

용도Diethyl 1-Methylbutylmalonate is used in the in vitro reaction of barbiturates with formaldehyde to evaluate forensic toxicology on the cause of death.