Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Diethyl butylmalonate
Diethyl 2-butylmalonate · BMDE · BUTYLMALONIC ESTER · ETHYL BUTYLMALONATE · DIETHYL BUTYLMALONATE · LABOTEST-BB LTBB001318 · DIETHYL N-BUTYLMALONATE · DiethylButylmalonate>Diethyl butyl malmalate
식별자 및 물리적 특성
| CAS No. | 133-08-4 |
|---|---|
| 분자식 | C11H20O4 |
| 평균 분자량 | 216.27 g/mol |
| 단동위원소 질량 | 216.13615912 g/mol |
| SMILES | CCCCC(C(=O)OCC)C(=O)OCC |
| InChIKey | RPNFNBGRHCUORR-UHFFFAOYSA-N |
| PubChem CID | 67244 |
| EC No. | 205-089-1 |
| DTXSID | DTXSID90157895 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 9 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 183 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| 녹는점 | 238 °C |
| 끓는 점 | 235-240 °C (lit.) |
| 밀도 | 0.983 g/mL at 25 °C (lit.) |
| 증기압 | 1Pa at 20℃ |
| 굴절률 | n20/D 1.422(lit.) |
| 인화점 | 201 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO : 100 mg/mL (462.38 mMNeed ultrasonic)| |
| pKa(산도 계수) | 13.47±0.46(Predicted) |
| 물리적 상태 | 투명한 액체 |
| 비중 | 0.975 (20/4℃) |
| 색상 | 무색 내지 거의 무색 |
| 용해도 | 330mg/L at 20℃ |
| Merck | 14,1576 |
| BRN | 608785 |
| InChI | 1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3 |
| InChIKey | RPNFNBGRHCUORR-UHFFFAOYSA-N |
| SMILES | CCCCC(C(=O)OCC)C(=O)OCC |
| LogP(분배 계수) | 3.4 at 23℃ |
| NIST | Diethyl butylmalonate(133-08-4) |
화학적 성질
CLEAR COLOURLESS LIQUID
안전 및 규제
| GHS 분류 | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 108 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Propanedioic acid, 2-butyl-, 1,3-diethyl esterStatus: Active Update: 19-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18711Propanedioic acid, butyl-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 1 |
| 관세 코드 | 29171990 |
| 안전 문구(S) | 24/25 |
| 기존화학 물질 | KE-10444 |
| 위험 등급 | Eye Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Diethyl butylmalonate is used as a reagent in the synthesis of 2,5-dihydropyrrole formyl hydroxyamino derivatives as peptide deformylase inhibitors against drug-resistant bacteria.
일반 설명
Diethyl malonate (DEM) undergoes alkylation by ethyliodide, which is used to study the phase transfer catalysis (PTC) technique.