Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
베타-케토글루타르산
베타-케토글루타르산 · 3-OXOPENTANEDIOIC ACID · ACETONEDICARBOXYLIC ACID · 3-OXOGLUTARIC ACID · ACETONE-1,3-DICARBOXYLIC ACID · BETA-KETOGLUTARIC ACID · ACETONEDIACETIC ACID · BETA-OXOGLUTARIC ACID
식별자 및 물리적 특성
| CAS No. | 542-05-2 |
|---|---|
| 분자식 | C5H6O5 |
| 평균 분자량 | 146.1 g/mol |
| 단동위원소 질량 | 146.02152329 g/mol |
| SMILES | O=C(O)CC(=O)CC(=O)O |
| InChIKey | OXTNCQMOKLOUAM-UHFFFAOYSA-N |
| PubChem CID | 68328 |
| ChEBI | CHEBI:88950 |
| EC No. | 208-797-9 |
| DTXSID | DTXSID2060252 |
| 현지명 | 베타-케토글루타르산 |
화학 및 물리적 성질
| XLogP | -0.7 |
|---|---|
| 극성 표면적 | 91.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 153 |
| 녹는점 | 138 °C133 °C (dec.) (lit.) |
| Physical Description | Solid[Merck Index] Off-white hygroscopic powder[Acros Organics MSDS] |
| 끓는 점 | 185.67°C (rough estimate) |
| 밀도 | 1.2821 (rough estimate) |
| 증기압 | 0.005Pa at 25℃ |
| 굴절률 | 1.3920 (estimate) |
| 저장 조건 | -20°C |
| 용해도 | DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨) |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | pK (25°) 3.10 |
| 색상 | 하얀색 |
| 용해도 | 녹는 |
| Merck | 14,68 |
| BRN | 1447081 |
| 안정성 | 솔루션이 불안정함 |
| InChI | 1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)/p-2 |
| InChIKey | OXTNCQMOKLOUAM-UHFFFAOYSA-N |
| SMILES | [O-]C(=O)CC(=O)CC(=O)[O-] |
| LogP(분배 계수) | -0.5 at 30℃ |
| EPA | Pentanedioic acid, 3-oxo- (542-05-2) |
화학적 성질
white to off-white powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 13.3% (2 of 15) of reports.WarningH315 (86.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (33.3%): 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 15 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 15 reports by companies.There are 2 notifications provided by 13 of 15 reports by companies with hazard statement code(s).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: Pentanedioic acid, 3-oxo-Status: Cease Manufacture Update: 22-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10969Status: Active Update: 19-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24040Pentanedioic acid, 3-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | May explode if heated under confinementA skin and strong eye irritant[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (86.7%)Eye Irrit. 2 (86.7%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29183000 |
| 위험 문구(R) |
용도
용도
β-Ketoglutaric Acid is used in the synthesis of benzodiazepine derivatives. Also used in the synthesis of orally available hepatitis C virus polymerase inhibitors.