2-ベンジルプロパン酸
α-メチルベンゼンプロピオン酸 · 2-メチル-3-フェニルプロパン酸 · 2-ベンジルプロパン酸 · 2-ベンジルプロピオン酸 · 2-メチル-3-フェニルプロピオン酸 · Α-メチルヒドロけい皮酸 · Α‐メチルヒドロけい皮酸 · α-メチルベンゼンプロパン酸
識別子と物理属性
| CAS No. | 1009-67-2 |
|---|---|
| 分子式 | C10H12O2 |
| 平均分子量 | 164.2 g/mol |
| SMILES | CC(Cc1ccccc1)C(=O)O |
| InChIKey | MCIIDRLDHRQKPH-UHFFFAOYSA-N |
| PubChem CID | 99862 |
| ChEMBL | CHEMBL1741113 |
| EC No. | 627-795-2 |
| 現地名 | 2-ベンジルプロパン酸 |
化学・物理的性質
| XLogP | 2.1 |
|---|---|
| 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 | 3 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 148 |
| 融点 | 39-41 °C(lit.) |
| 沸点 | 167-168 °C23 mm Hg(lit.) |
| 密度 | 1.065 g/mL at 25 °C(lit.) |
| 屈折率 | 1.5155 (estimate) |
| 引火点 | >230 °F |
| 貯蔵条件 | Store at room temperature |
| 外観・状態 | 結晶性粉末または結晶 |
| pKa（酸解離定数） | 4.69±0.10(Predicted) |
| 色 | 白色～淡黄色 |
| InChI | InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| InChIKey | MCIIDRLDHRQKPH-UHFFFAOYSA-N |
| SMILES | C1(=CC=CC=C1)CC(C)C(=O)O |
化学的特性
white to light yellow crystalline powder or
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29163900 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
一般的な説明
α-Methylhydrocinnamic acid (2-methyl-3-phenylpropionic acid, 2-benzylpropionic acid) is a cinnamic acid derivative. Its synthesis by the asymmetric hydrogenation of α-methylcinnamic acid has been reported. α-Methylhydrocinnamic acid, a short chain fatty acid derivative (SCFAD), has been reported to correct the cystic fibrosis transmembrane conductance regulator (ΔF508-CFTR) defect. Conformational studies of 2-methyl-3-phenylpropionic acid has been investigated by NMR spectroscopy. The enantiomers of 2-benzylpropionic acid has been reported to be synthesized using a lipase-catalyzed resolution. (S) (+)-2-methyl-3-phenylpropionic acid participates in the synthesis of optically active (R)-5-methyl-6-phenylhexanoyl azide. L-2-Methyl-3.phenylpropionic acid has been reported to be an inhibitor of carboxypeptidase A. Polymer-supported “Evans” oxazolidinone mediated solid phase asymmetric has been employed in the synthesis of (S)-2-methyl-3-phenylpropionic acid.