Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Dimethylmalonic acid
2,2-DIMETHYLMALONIC ACID · Dimethylmalonic · RARECHEM AL BO 1448 · DIMETHYLMALONIC ACID · diMethyl-panedioicaci · Malonicacid, dimethyl- · DimethylmalonicAcid>Dimethylmalonic acid 98% · dimethyl-propanedioicaci
식별자 및 물리적 특성
| CAS No. | 595-46-0 |
|---|---|
| 분자식 | C5H8O4 |
| 평균 분자량 | 132.11 g/mol |
| 단동위원소 질량 | 132.04225873 g/mol |
| SMILES | CC(C)(C(=O)O)C(=O)O |
| InChIKey | OREAFAJWWJHCOT-UHFFFAOYSA-N |
| PubChem CID | 11686 |
| ChEMBL | CHEMBL3360549 |
| ChEBI | CHEBI:111517 |
| EC No. | 209-867-1 |
| DTXSID | DTXSID5060489 |
화학 및 물리적 성질
| XLogP | 0.4 |
|---|---|
| 극성 표면적 | 74.6 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 131 |
| LogP(분배 계수) | 0.39 |
| 용해도 | 90 mg/mL at 13 °C메탄올에 용해됨 |
| 녹는점 | 192 °C191-193 °C (lit.) |
| 증기압 | 0.0014 [mmHg] |
| Physical Description | White crystalline solid[Sigma-Aldrich MSDS] |
| 끓는 점 | 292.77°C (rough estimate) |
| 밀도 | 1.5633 (rough estimate) |
| 굴절률 | 1.4016 (estimate) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | Solid |
| pKa(산도 계수) | 3.15(at 25℃) |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 90g/L(13ºC) |
| BRN | 774375 |
| InChI | 1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) |
| InChIKey | OREAFAJWWJHCOT-UHFFFAOYSA-N |
| SMILES | CC(C)(C(O)=O)C(O)=O |
| NIST | Propanedioic acid, dimethyl-(595-46-0) |
| EPA | Propanedioic acid, dimethyl- (595-46-0) |
화학적 성질
White solid
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Propanedioic acid, dimethyl-Propanedioic acid, dimethyl-: 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 environment |
| 유해성 요약 | A skin and strong eye irritant[Sigma-Aldrich MSDS] See Malonic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.6%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29171900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANT |
| 기존화학 물질 | KE-11810 |