1-(propan-2-yl)-2-(propan-2-yloxy)benzene

• ChemBase编号: 171926
• 分子式: C12H18O
• 平均质量: 178.27072
• 单一同位素质量: 178.1357652
• SMILES: c1ccc(c(c1)OC(C)C)C(C)C
• Canonical SMILES: CC(Oc1ccccc1C(C)C)C
• InChI: InChI=1S/C12H18O/c1-9(2)11-7-5-6-8-12(11)13-10(3)4/h5-10H,1-4H3
• InChIKey: KPXDDAHZRPCKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-2-(propan-2-yloxy)benzene
• IUPAC传统名: 1-isopropoxy-2-isopropylbenzene
• 别名: 1-(1-Methylethoxy)-2-(1-methylethyl)benzene; o-Cumenyl Isopropyl Ether; Isopropyl 2-Isopropylphenyl Ether

登记号

• CAS号: 14366-59-7
• PubChem SID: 164227836
• PubChem CID: 13531071

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8339667
• LogD (pH = 7.4): 3.8339667
• Log P: 3.8339667
• 摩尔折射率: 55.8794 cm^3
• 极化性: 22.00986 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I872100

Isopropyl 2-Isopropylphenyl Ether is used as a rearrangement isopropoxybenzene catalyst for the preparation of o-alkylated phenols. Isopropyl 2-Isopropylphenyl Ether is used in the preparation of potent subtype-selective retinoid x receptor (RXR) agonist.

参考文献

• Takamatsu, K. et al.: ChemMedChem, 3, 780 (2008)