基本情報
- CAS
91652-00-5- 標準SMILES
C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1- InChIKey
KAGIRXVDTGQWKF-UHFFFAOYSA-N- 分子式
- C17H22O5
- 平均分子量
- 306.4 g/mol
- 単同位体質量
- 306.1467238
名称と識別子
- 優先名称
- 4-{[6-(Methacryloyloxy)hexyl]oxy}benzenecarboxylic acid
- IUPAC
- 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
- 英語名
- 4-([6-(Methacryloyloxy)hexyl]oxy)benzenecarboxylic acid
- 分子式
- C17H22O5
- 分子量
- 306.35
名称と別名
名称をさらに表示
データベース識別子
- CAS
91652-00-5- PubChem CID
- 3730344
- DTXSID
DTXSID30395638- ChEMBL
CHEMBL1305422- Nikkaji
- J680.715A
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 72.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 11
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 369
物理化学的性質
- 融点
- 75 · 75-79 °C(Solv: isopropanol (67-63-0))
- 沸点
- 457.9 · 457.9±25.0 °C(Predicted)
- 比重(密度)
- 1.122 · 1.122±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.48 · 4.48±0.10(Predicted)
- InChI
- InChI=1S/C17H22O5/c1-13(2)17(20)22-12-6-4-3-5-11-21-15-9-7-14(8-10-15)16(18)19/h7-10H,1,3-6,11-12H2,2H3,(H,18,19)
- InChIKey
- KAGIRXVDTGQWKF-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(OCCCCCCOC(=O)C(C)=C)C=C1
安全と法規制
安全データ
- 注意喚起語
- 警告
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
応用分野
使用4-{[6-(Methacryloyloxy)hexyl]oxy}benzenecarboxylic acid is a useful research chemical compound.
調製方法
製造方法The preparation of 4-([6-(methacryloyloxy)hexyl]oxy)benzenecarboxylic acid is as follows:6-(4-Formylphenoxy)hexyl methacrylate in an amount of 116.14 g, 2100 mL of methanol, an aqueous sodium dihydrogen phosphate solution (obtained by dissolving 43 g of sodium dihydrogen phosphate dihydrate in 570 mL of water) and 73 mL of a 30% hydrogen peroxide solution were added one by one. An aqueous sodium chlorite solution (obtained by dissolving 61.9 g of sodium chlorite with the purity of 80% in 500 mL of water) was added by dropping. After dropping, the reaction liquid was stirred at 45° C. for 3 hours, and the reaction was finished. After slowly cooling the reaction liquid to 20° C., 2250 mL of water was dropped to the reaction liquid, and a solid was precipitated. The solid was collected by filtration, and 72.7 g of 4-((6-(methacryloyloxy)hexyl)oxy)benzoic acid was thus obtained.
上流・下流製品情報
上流原料
サプライヤー40 社
関連反応
化合物ノート
読み込み中…