ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoate

• ChemBase编号: 6989
• 分子式: C13H6F20O2
• 平均质量: 574.153604
• 单一同位素质量: 574.00484383
• SMILES: C(C(C(C(C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(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)F)(F)F
• InChI: InChI=1S/C13H6F20O2/c1-2-35-4(34)6(18,19)8(22,23)10(26,27)12(30,31)13(32,33)11(28,29)9(24,25)7(20,21)5(16,17)3(14)15/h3H,2H2,1H3
• InChIKey: JQORHOKRJWQEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoate
• IUPAC传统名: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoate
• 别名: Ethyl 11H-perfluoroundecanoate; Ethyl 11H-perfluoroundecanoate 97%

登记号

• CAS号: 1649-56-5
• MDL号: MFCD06247481
• PubChem SID: 160970296
• PubChem CID: 2737225

理论计算性质

• Acid pKa: 19.78678
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.2287087
• LogD (pH = 7.4): 7.2287087
• Log P: 7.2287087
• 摩尔折射率: 64.2939 cm^3
• 极化性: 25.598093 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 118°C/9mm
• 密度: 1.68

安全信息

• 保存注意事项: Flammable; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%