4-(hexyloxy)-2,3,5-trimethylphenyl 2,2-dimethylpropanoate

• ChemBase编号: 169989
• 分子式: C20H32O3
• 平均质量: 320.46628
• 单一同位素质量: 320.23514488
• SMILES: c1(c(c(c(cc1OC(=O)C(C)(C)C)C)OCCCCCC)C)C
• Canonical SMILES: CCCCCCOc1c(C)cc(c(c1C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C20H32O3/c1-8-9-10-11-12-22-18-14(2)13-17(15(3)16(18)4)23-19(21)20(5,6)7/h13H,8-12H2,1-7H3
• InChIKey: JHAOQGVHOPJNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hexyloxy)-2,3,5-trimethylphenyl 2,2-dimethylpropanoate
• IUPAC传统名: 4-(hexyloxy)-2,3,5-trimethylphenyl 2,2-dimethylpropanoate
• 别名: 2,2-Dimethyl-propanoic Acid 4-(Hexyloxy)-2,3,5-trimethylphenyl Ester; 1-O-Hexyl-4-pivaloyl-2,3,5-trimethylhydroquinone

登记号

• CAS号: 153474-18-1
• PubChem SID: 162264121
• PubChem CID: 10448706

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.9756722
• LogD (pH = 7.4): 6.9756722
• Log P: 6.9756722
• 摩尔折射率: 95.5552 cm^3
• 极化性: 37.303684 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Orange-Yellow Oil