5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-2,4-dione

• ChemBase编号: 93565
• 分子式: C12H5F17O2
• 平均质量: 504.1397544
• 单一同位素质量: 504.00180914
• SMILES: O=C(CC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(=O)CC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H5F17O2/c1-3(30)2-4(31)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H2,1H3
• InChIKey: LOPUACNVJXKLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-2,4-dione
• IUPAC传统名: 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-2,4-dione
• 别名: (Perfluorononanoyl)acetone; 1-Methyl-2H,2H-perfluoroundecane-1,3-dione

登记号

• MDL号: MFCD04039178
• PubChem SID: 162080250
• PubChem CID: 2782573

理论计算性质

• Acid pKa: 1.5487045
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.249333
• LogD (pH = 7.4): 3.1817842
• Log P: 6.3649616
• 摩尔折射率: 59.7762 cm^3
• 极化性: 23.037205 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant