ethyl 2-{[bis(3-methylbutoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase编号: 95495
• 分子式: C15H28F3O6P
• 平均质量: 392.3481906
• 单一同位素质量: 392.15755991
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCCC(C)C)OCCC(C)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OCCC(C)C)OCCC(C)C
• InChI: InChI=1S/C15H28F3O6P/c1-6-21-14(19)13(15(16,17)18)24-25(20,22-9-7-11(2)3)23-10-8-12(4)5/h11-13H,6-10H2,1-5H3
• InChIKey: BLUACNZPEWBLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[bis(3-methylbutoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-{[bis(3-methylbutoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• 别名: ethyl 2-{[di(isopentyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00379468
• PubChem SID: 162082144
• PubChem CID: 2779866

理论计算性质

• Acid pKa: 13.48662
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.483352
• LogD (pH = 7.4): 4.483352
• Log P: 4.483352
• 摩尔折射率: 85.7409 cm^3
• 极化性: 34.051876 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true