2,2-dimethyl-3-(nonanoyloxy)propyl nonanoate

• ChemBase编号: 110764
• 分子式: C23H44O4
• 平均质量: 384.59306
• 单一同位素质量: 384.32395989
• SMILES: CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(C)C
• InChI: InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3
• InChIKey: AHSZBZTYLKTYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(nonanoyloxy)propyl nonanoate
• IUPAC传统名: 2,2-dimethyl-3-(nonanoyloxy)propyl nonanoate
• 别名: NEOPENTYL GLYCOL DIPELARGONATE

登记号

• PubChem SID: 162106392
• PubChem CID: 85132

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.4411025
• LogD (pH = 7.4): 7.4411025
• Log P: 7.4411025
• 摩尔折射率: 110.9471 cm^3
• 极化性: 44.61877 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05216232

MP Biomedicals Rare Chemical collection