化工社化工社 化学情報印刷レポート · 研究参考用
2-オキソ-3-メチルブタン酸
2-オキソ-3-メチル酪酸 · 2-オキソイソバレリアン酸 · 2-オキソ-3-メチルブタン酸 · α-オキソ-α-デアミノバリン · 3-メチル-2-オキソ酪酸 · ケトイソ吉草酸 · 2-ケトイソ吉草酸 · α-ケトイソ吉草酸
識別子と物理属性
| CAS No. | 759-05-7 |
|---|---|
| 分子式 | C5H8O3 |
| 平均分子量 | 116.11 g/mol |
| 単同位体質量 | 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 |
| 現地名 | 2-オキソ-3-メチルブタン酸 |
化学・物理的性質
| XLogP | 0.7 |
|---|---|
| 極性表面積 | 54.4 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 2 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 115 |
| 密度 | 1.115-1.1200.9968 |
| 溶解度 | Soluble in waterSoluble (in ethanol)Benzene (Slightly), Chloroform, Methanol (Slightly)400.6g/L(20℃) |
| 沸点 | 170.5251 °C170.5℃ |
| 融点 | 31.531.5 °C31.5℃ |
| 屈折率 | 1.436-1.4461.3850 |
| Physical Description | SolidPale yellow liquidfruity aroma |
| FEMA | 3869 | 3-METHYL-2-OXOBUTANOIC ACID |
| 貯蔵条件 | 2-8°C |
| pKa（酸解離定数） | 2.57±0.54(Predicted) |
| 外観・状態 | Oil |
| 色 | Colourless |
| 臭い | フルーティーな |
| においのタイプ | フルーティーな |
| JECFA Number | 631 |
| LogP（分配係数） | -0.36 |
| CAS データベース | 759-05-7 |
| EPAの化学物質情報 | 2-Ketoisovaleric acid (759-05-7) |
化学的特性
3-Methyl-2-oxobutanoic acid has a fruity aroma.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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%) |
| 健康影響 | 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 収載状態 | TSCA listed |
| 税関コード | 2918300090 |
用途
天然物の起源
Reported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa