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2-ヒドロキシ-2-メチル酪酸
2-ヒドロキシ-2-メチル酪酸 · 2-メチル-2-ヒドロキシ酪酸 · 2-ヒドロキシ-2-メチルブタン酸 · 2-エチル-2-ヒドロキシプロピオン酸 · α-ヒドロキシ-α-メチル酪酸 · 2-メチル-2-ヒドロキシブタン酸 · 2-HYDROXY-2-METHYLBUTANOIC ACID · 2-HYDROXY-2-METHYL-N-BUTYRIC ACID
識別子と物理属性
| CAS No. | 3739-30-8 |
|---|---|
| 分子式 | C5H10O3 |
| 平均分子量 | 118.13 g/mol |
| 単同位体質量 | 118.06299418 g/mol |
| SMILES | CCC(C)(O)C(=O)O |
| InChIKey | MBIQENSCDNJOIY-UHFFFAOYSA-N |
| PubChem CID | 95433 |
| ChEBI | CHEBI:68454 |
| EC No. | 223-120-7 |
| DTXSID | DTXSID70863265 |
| 現地名 | 2-ヒドロキシ-2-メチル酪酸 |
化学・物理的性質
| XLogP | 0.3 |
|---|---|
| 極性表面積 | 57.5 |
| 水素結合供与体数 | 2 |
| 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 | 99.8 |
| 脂質 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105] |
| 融点 | 74 °C73-75 °C (lit.) |
| Physical Description | Solid |
| 沸点 | 109 °C / 9mmHg |
| 密度 | 1.144±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | Soluble in DMSOほぼ透明度内 |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | pK1:3.991 (18°C) |
| 色 | White to Almost white |
| InChI | 1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) |
| InChIKey | MBIQENSCDNJOIY-UHFFFAOYSA-N |
| SMILES | CCC(C)(O)C(O)=O |
| CAS データベース | 3739-30-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Hydroxy-2-methylbutyric acid(3739-30-8) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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. |
|---|---|
| 規制情報 | Chemical: Butanoic acid , 2-hydroxy-2-methyl-Butanoic acid, 2-hydroxy-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| その他の安全情報 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 2918199890 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (2)-1429 |
| 危険表示 | Xi |
| 安全措置（S） | 26-37/39 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
2-Hydroxy-2-methylbutyric acid can be used as:A complexing agent in a new electrolytic system, applicable in the isotachophoretic lanthanide separation.An aldehyde surrogate to prepare pyrrolo[1,2-a]quinoxaline derivatives by reacting with 2-(1H-pyrrol-1-yl)aniline.A starting material to synthesize Cr(V) reagent named sodium bis(2-hydroxy-2-methylbutyrato)oxochromate(V) (Aldrich cat. no. ALD00006) applicable in the total synthesis of ()-taxuyunnanine D.
製法・合成法
純化方法
Crystallise the acid from *benzene, and sublime it at 90o. [Beilstein 3 H 324.] IRRITANT.