({hydroxy[(6-methylheptyl)oxy]phosphoryl}oxy)[(6-methylheptyl)oxy]phosphinic acid

• ChemBase编号: 110443
• 分子式: C16H36O7P2
• 平均质量: 402.400362
• 单一同位素质量: 402.19362675
• SMILES: CC(C)CCCCCOP(=O)(O)OP(=O)(O)OCCCCCC(C)C
• Canonical SMILES: CC(CCCCCOP(=O)(OP(=O)(OCCCCCC(C)C)O)O)C
• InChI: InChI=1S/C16H36O7P2/c1-15(2)11-7-5-9-13-21-24(17,18)23-25(19,20)22-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: OCBFMRMLYONXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({hydroxy[(6-methylheptyl)oxy]phosphoryl}oxy)[(6-methylheptyl)oxy]phosphinic acid
• IUPAC传统名: [hydroxy(6-methylheptyl)oxyphosphoryl]oxy(6-methylheptyl)oxyphosphinic acid
• 别名: DIISOOCTYL PYROPHOSPHATE

登记号

• PubChem SID: 162106378
• PubChem CID: 534663

理论计算性质

• Acid pKa: 1.876089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8423759
• LogD (pH = 7.4): 0.45805305
• Log P: 5.2032676
• 摩尔折射率: 98.9398 cm^3
• 极化性: 39.86224 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05215044

MP Biomedicals Rare Chemical collection