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4-ベンジルオキシ酪酸
4-(ベンジルオキシ)ブタン酸 · 4-(ベンジルオキシ)酪酸 · 4-ベンジルオキシ酪酸 · KML-24 · CML-009 · 4-BENZYLOXYBUTYRIC ACID · 4-Benzyloxybutyric acid 95% · 4-(Phenylmethoxy)butanoic acid
識別子と物理属性
| CAS No. | 10385-30-5 |
|---|---|
| 分子式 | C11H14O3 |
| 平均分子量 | 194.23 g/mol |
| 単同位体質量 | 194.09429431 g/mol |
| SMILES | O=C(O)CCCOCc1ccccc1 |
| InChIKey | CXEFZVVLTJQWBF-UHFFFAOYSA-N |
| PubChem CID | 562201 |
| EC No. | 628-164-4 |
| DTXSID | DTXSID30340163 |
| 現地名 | 4-ベンジルオキシ酪酸 |
化学・物理的性質
| XLogP | 1.4 |
|---|---|
| 極性表面積 | 46.5 |
| 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 | 6 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 162 |
| 沸点 | 135 °C/0.3 mmHg (lit.) |
| 密度 | 1.097 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.512(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| pKa（酸解離定数） | 4.63±0.10(Predicted) |
| 外観・状態 | Oil |
| 色 | Colourless to Pale Yellow |
| InChI | InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13) |
| InChIKey | CXEFZVVLTJQWBF-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCCOCC1=CC=CC=C1 |
安全性と法規制
| GHS 分類 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 3265 8/PG 2 |
| 危険文句（R） | 34 |
| 危険表示 | C |
| 安全措置（S） | 26-27-36/37/39-45 |
| 危険等級 | Eye Dam. 1Skin Corr. 1B |
| 貯蔵分類 | 8A - Combustible corrosive hazardous materials |
用途
使用
4-Benzyloxybutyric acid may be used in the synthesis of benzyloxybutyryl (BOB) esters of alcohols by standard acylation techniques or by the Jacobsen asymmetric nucleophilic ring opening of epoxides.
一般的な説明
4-Benzyloxybutyric acid can be synthesized from γ-butyrolactone. It participates in the asymmetric total synthesis of erythromycin.