Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-메틸-2-옥소부티르산계속
3-메틸-2-옥소부티르산계속 · 2-Ketoisovaleric acid · 2-oxoisovaleric acid · a-Ketoisovaleric acid · 2-Oxo-3-methylbutanoic acid · α-Keto-Valine · alpha-ketoisovalerate · α-Ketoisovaleric acid
식별자 및 물리적 특성
| CAS No. | 759-05-7 |
|---|---|
| 분자식 | C5H8O3 |
| 평균 분자량 | 116.11 g/mol |
| 단동위원소 질량 | 116.04734411 g/mol |
| SMILES | CC(C)C(=O)C(=O)O |
| InChIKey | QHKABHOOEWYVLI-UHFFFAOYSA-N |
| PubChem CID | 49 |
| ChEMBL | CHEMBL146554 |
| ChEBI | CHEBI:16530 |
| EC No. | 212-065-4 |
| DTXSID | DTXSID6061078 |
| 현지명 | 3-메틸-2-옥소부티르산계속 |
화학 및 물리적 성질
| XLogP | 0.7 |
|---|---|
| 극성 표면적 | 54.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 115 |
| 밀도 | 1.115-1.1200.9968 |
| 용해도 | Soluble in waterSoluble (in ethanol)벤젠(약간), 클로로포름, 메탄올(약간)에 용해됨 |
| 끓는 점 | 170.5251 °C170.5℃ |
| 녹는점 | 31.531.5 °C31.5℃ |
| 굴절률 | 1.436-1.4461.3850 |
| Physical Description | SolidPale yellow liquidfruity aroma |
| FEMA | 3869 | 3-METHYL-2-OXOBUTANOIC ACID |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 2.57±0.54(Predicted) |
| 물리적 상태 | 기름 |
| 색상 | 무색 |
| 냄새 | 과일 같은 |
| 향취 유형 | 과일 같은 |
| 용해도 | 400.6g/L(20℃) |
| JECFA Number | 631 |
| LogP(분배 계수) | -0.36 |
| EPA | 2-Ketoisovaleric acid (759-05-7) |
화학적 성질
3-Methyl-2-oxobutanoic acid has a fruity aroma.
안전 및 규제
| GHS 분류 | DangerH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 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 | Butanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Skin Corr. 1B (66.7%)Eye Dam. 1 (33.3%) |
| 건강 영향 | Chronically high levels of alpha-ketoisovaleric acid are associated with Maple Syrup Urine Disease. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 2918300090 |
| 기존화학 물질 | KE-27599 |
용도
출처
Reported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa