CAS 29148-27-4 Diethyl 2-(p-tolyl)malonate (HCID 570878)

기본 정보

CAS: 29148-27-4
표준 SMILES: CCOC(=O)C(C(=O)OCC)c1ccc(C)cc1
InChIKey: WGBSHZUHSDGHLV-UHFFFAOYSA-N
분자식: C14H18O4
평균 분자량: 250.29 g/mol
단동위원소 질량: 250.12050906

이름 및 식별자

우선 이름: Diethyl 2-(p-tolyl)malonate
IUPAC: diethyl 2-(4-methylphenyl)propanedioate
현지명: 디에틸2-(P-톨릴)말로네이트
영어명: DIETHYL 2-(P-TOLYL)MALONATE
분자식: C14H18O4
분자량: 250.29

이름 및 동의어

Diethyl 2-(p-tolyl)malonate29148-27-4Diethyl (4-Methylphenyl)malonatediethyl 2-(4-methylphenyl)propanedioatePropanedioic acid, 2-(4-methylphenyl)-, 1,3-diethyl esterDiethyl 2-(4-methylphenyl)malonatediethyl 2-(4-methylphenyl)propane-1,3-dioate(4-methylphenyl)malonic acid diethyl esterSCHEMBL490300diethyl 2-(p-tolyl)-malonatediethyl(4-methylphenyl)malonateSCHEMBL4068942

이름 더 보기

디에틸2-(P-톨릴)말로네이트RARECHEM AL BI 0612

DTXSID20341184Diethyl 2-(p-tolyl)malonate, 95%SBB0537702-p-Tolyl-malonic acid diethyl esterDiethyl (4-methylphenyl)propanedioateAKOS009158135Diethyl 2-(4-methylphenyl)malonate #ST50319928

데이터베이스 식별자

CAS: 29148-27-4
PubChem CID: 570878
DTXSID: DTXSID20341184
Nikkaji: J1.368.673D

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 18
형식 전하: 0
복잡도: 262

물리화학적 성질

끓는 점: 124 · 124-125 °C1 mm Hg(lit.)
밀도: 1.054 g/mL · 1.054 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.492(lit.)
인화점: 230 °F · >230 °F
산도 계수 (pKa): 12.19 · 12.19±0.46(Predicted)
물리적 상태: liquid
InChI: 1S/C14H18O4/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKey: WGBSHZUHSDGHLV-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C(=O)OCC)c1ccc(C)cc1