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1-(ベンジルオキシ)-2-プロパノン
1-(ベンジルオキシ)プロパン-2-オン · (ベンジルオキシ)アセトン · 1-(ベンジルオキシ)-2-プロパノン · 1-(ベンジルオキシ)アセトン · ベンジルオキシアセトン · 1-(Benzyloxy)propan-2-one · Benzyloxyacetone · 3-benzyloxypropanone
識別子と物理属性
| CAS No. | 22539-93-1 |
|---|---|
| 分子式 | C10H12O2 |
| 平均分子量 | 164.2 g/mol |
| 単同位体質量 | 164.08372962 g/mol |
| SMILES | CC(=O)COCc1ccccc1 |
| InChIKey | YHMRKVGUSQWDGZ-UHFFFAOYSA-N |
| PubChem CID | 3691284 |
| EC No. | 828-028-6 |
| DTXSID | DTXSID10395111 |
| 現地名 | 1-(ベンジルオキシ)-2-プロパノン |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 26.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 4 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 137 |
| SpringerMaterials Properties | Chemical shift |
| 沸点 | 259 °C (lit.) |
| 密度 | 1.04 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.512(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| InChI | InChI=1S/C10H12O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey | YHMRKVGUSQWDGZ-UHFFFAOYSA-N |
| SMILES | C(OCC1=CC=CC=C1)C(=O)C |
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 2 reports by companies from 1 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 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
Benzyloxyacetone (1-Benzyloxy-2-propanone) may be used in the synthesis of:7-benzyloxy-6-methyl-5-hepten-1-yne(Z)-2-methylhept-2-en-6-yn-1-o1(S)-(+)-1,2-propanediol, 1-benzyl etherIt may be used as a starting material in synthesizing (2S,4RS)-4-acetoxy-2-[(benzyloxy)methyl]-2-methyldioxolane and (2R,4RS)-4-acetoxy-2-[(benzyloxy)methyl]-2-methyldioxolane.
一般的な説明
Benzyloxyacetone (α-Benzyloxyacetone) is an α-substituted acetone. It undergoes direct aldol reaction with 4-nitrobenzaldehyde in the presence of (S)-BINAM-L-prolinamide/benzoic acid to form predominantly the syn-diasteroisomer.