Diethyl 1,1-cyclobutanedicarboxylate
DIETHYL CYCLOBUTANE-1,1-DICARBOXYLATE · NSC 9017 · AKOS BBS-00006459 · 1,1-DICARBOETHOXYCYCLOBUTANE · DIETHYL 2,2-TRIMETHYLENEMALONATE · 1,1-Bis(ethoxycarbonyl)cyclobutane · Diethl1,1-cyclobutanedicarboxylate · DIETHYL 1,1-CYCLOBUTANEDICARBOXYLATE
식별자 및 물리적 특성
| CAS No. | 3779-29-1 |
|---|---|
| 분자식 | C10H16O4 |
| 평균 분자량 | 200.23 g/mol |
| 단동위원소 질량 | 200.10485899 g/mol |
| SMILES | CCOC(=O)C1(C(=O)OCC)CCC1 |
| InChIKey | JPNJEJSZSMXWSV-UHFFFAOYSA-N |
| PubChem CID | 77410 |
| EC No. | 223-239-4 |
| DTXSID | DTXSID2063189 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 210 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| 끓는 점 | 104-105 °C12 mm Hg(lit.) |
| 밀도 | 1.05 g/mL at 20 °C(lit.) |
| 굴절률 | 1.4360 |
| 인화점 | 89°C |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름, 디클로로메탄, 메탄올, |
| 물리적 상태 | 기름 |
| 비중 | 1.05 |
| 색상 | 무색 |
| 용해도 | 물에 불용성. |
| BRN | 2050195 |
| InChI | InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3 |
| InChIKey | JPNJEJSZSMXWSV-UHFFFAOYSA-N |
| SMILES | C1(CCC1)(C(=O)OCC)C(=O)OCC |
| NIST | Diethyl 1,1-cyclobutanedicarboxylate(3779-29-1) |
| EPA | 1,1-Cyclobutanedicarboxylic acid, diethyl ester (3779-29-1) |
화학적 성질
Colourless Oil
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 71.4% (5 of 7) of all reports.WarningH315 (28.6%): 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 21-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/24432 |
| Hazard Classes and Categories | Skin Irrit. 2 (28.6%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 38220090 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 23-24/25 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Diethyl 1,1-cyclobutanedicarboxylate is used as a pharmaceutical intermediate. Used as intermediate in the production of Carboplatin.
제조 및 합성 방법
제조 방법
The preparation of diethyl 1,1-cyclobutanedicarboxylate is as follows:The major product is tetraethy1 1,1,5,5-pentanetetra-carboxylate II with diethyl malonate. To eliminate this side reaction, II was independently prepared by the addition of hydrogen bromide to diethyl allylmalonate (I) and then cyclized to II by treatment with sodium ethylate. The over-all yield from I is about 50%.