butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

• ChemBase编号: 100596
• 分子式: C12H9F15O2
• 平均质量: 470.174708
• 单一同位素质量: 470.03630283
• SMILES: O=C(C(F)(F)C(F)(F)C(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)OCCCC
• Canonical SMILES: CCCCOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H9F15O2/c1-2-3-4-29-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3
• InChIKey: SBMFZWPPSPRLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• IUPAC传统名: butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• 别名: Butyl perfluorooctanoate 97%

登记号

• MDL号: MFCD00045111
• PubChem SID: 162087910
• PubChem CID: 2778841

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.582632
• LogD (pH = 7.4): 6.582632
• Log P: 6.582632
• 摩尔折射率: 60.3046 cm^3
• 极化性: 23.27042 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant