2,2-ジメチル酪酸
2,2-ジメチル酪酸 · ネオヘキサン酸 · 2,2-ジメチルブタン酸 · ２，２ジメチルブタン酸 · 2,2-DIMETHYLBUTANOIC ACID · Dimebutic acid · NEOHEXANOIC ACID · DiMethylbutyric Aci
識別子と物理属性
| CAS No. | 595-37-9 |
|---|---|
| 分子式 | C6H12O2 |
| 平均分子量 | 116.16 g/mol |
| 単同位体質量 | 116.08372962 g/mol |
| SMILES | CCC(C)(C)C(=O)O |
| InChIKey | VUAXHMVRKOTJKP-UHFFFAOYSA-N |
| PubChem CID | 11684 |
| ChEMBL | CHEMBL286013 |
| ChEBI | CHEBI:38649 |
| EC No. | 209-865-0 |
| DTXSID | DTXSID0032811 |
| 現地名 | 2,2-ジメチル酪酸 |
化学・物理的性質
| XLogP | 1.5 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 94.7 |
| 脂質 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| LogP（分配係数） | 1.9 |
| 密度 | 0.928 @25 °C0.928 g/mL at 25 °C (lit.) |
| 融点 | -14°C |
| 沸点 | 94-96 °C/5 mmHg (lit.) |
| 屈折率 | n20/D 1.4154(lit.) |
| 引火点 | 175 °F |
| 貯蔵条件 | Refrigerator |
| 溶解度 | クロロホルム（少量）、メタノール（少量） |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | pK1:5.03 (18°C) |
| 色 | 無色透明～淡黄色 |
| 比重 | 0.928 |
| Decomposition | 176-178 ºC |
| BRN | 1720666 |
| InChI | 1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8) |
| InChIKey | VUAXHMVRKOTJKP-UHFFFAOYSA-N |
| SMILES | CCC(C)(C)C(O)=O |
| LogP（分配係数） | 1-2.3 at 20℃ and pH2.5-6.7 |
| CAS データベース | 595-37-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanoic acid, 2,2-dimethyl-(595-37-9) |
化学的特性
Colorless to light yellow or light green liquid
安全性と法規制
| GHS 分類 | WarningH315 (96.2%): 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 133 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 17-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5656 |
| Hazard Classes and Categories | Skin Irrit. 2 (96.2%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29156000 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (2)-608 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 26-36/37-36 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
有機合成原料。
説明
2,2-Dimethylbutyric acid is the intermediate of crucial importance in producing cardiovascular drugs, such as Simvastatin and agricultural chemicals, miticide spiral shell mite ester. It can also be used for rubber, dyestuff, etc. industries simultaneously. All 2,2-Dimethylbutyric acid production processes are that primary isoamyl alcohol and formic acid react under sulfuric acid catalysis. This technique's shortcoming is to produce a large amount of Waste Sulfuric Acids.
使用
2,2-Dimethylbutyrate (DMB) is a potential treatment for thalassemia and hemoglobinopathies.