식별자 및 물리적 특성
| CAS No. | 328-50-7 |
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| 분자식 | C5H6O5 |
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| 평균 분자량 | 146.1 g/mol |
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| 단동위원소 질량 | 146.02152329 g/mol |
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| SMILES | O=C(O)CCC(=O)C(=O)O |
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| InChIKey | KPGXRSRHYNQIFN-UHFFFAOYSA-N |
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| PubChem CID | 51 |
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| ChEMBL | CHEMBL1686 |
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| ChEBI | CHEBI:30915 |
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| EC No. | 206-330-3 |
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| DTXSID | DTXSID5033179 |
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| 현지명 | 2-옥소펜탄디오익산 |
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화학 및 물리적 성질
| XLogP | -0.9 |
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| 극성 표면적 | 91.7 |
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| 수소 결합 공여자 수 | 2 |
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| 수소 결합 수용자 수 | 5 |
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| 회전 가능 결합 수 | 4 |
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| 무거운 원자 수 | 10 |
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| 형식 전하 | 0 |
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| 복잡도 | 171 |
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| 물질 분류 | Other Uses -> Biochemical Research |
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| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
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| 화장품 | Deodorant |
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| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| 향미제 | EU Flavoring substances |
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| 용해도 | 541.5 mg/mLsoluble in water at >1000 g/l at 20�C and petrolatum at <100 g/kg at 20�C(in ethanol) |
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| 끓는 점 | 323 °C |
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| 녹는점 | 115.5 °C |
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| Physical Description | Solid[Merck Index] White to off-white solid[Acros Organics MSDS]white to pale yellow crystalline powder |
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| Collision Cross Section | 124.43 Ų [M-H]- [CCS Type: DTMethod: stepped-field]120.9 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]121.1 Ų [M-H]- |
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안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.4% (1 of 236) of reports.DangerH315 (40.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 236 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 규제 정보 | Chemical: Pentanedioic acid, 2-oxo-Status: Active Update: 28-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/216162-Oxoglutaric acid: Does not have an individual approval but may be used under an appropriate group standard |
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| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
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| 유해성 요약 | Causes convulsions in acute intraperitoneal studies of miceCauses other liver changes and multiple enzyme effects in 20-week intermittent oral studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] An eye irritant that may cause corneal injury[Acros Organics MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (40.3%) |
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