2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecan-1-ol

• ChemBase编号: 12080
• 分子式: C16H3F31O
• 平均质量: 800.1449192
• 单一同位素质量: 799.96888954
• SMILES: C(C(CO)(F)F)(F)(F)C(C(F)(F)C(C(C(C(F)(F)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)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(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)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h48H,1H2
• InChIKey: KOOXQXFAIXTUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecan-1-ol
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecan-1-ol
• 别名: 1H,1H-Perfluoro-1-hexadecanol; 1H,1H-Perfluorohexadecan-1-ol 95%

登记号

• CAS号: 216144-94-4
• MDL号: MFCD00236626
• PubChem SID: 160975387
• PubChem CID: 2782186

理论计算性质

• Acid pKa: 12.621079
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 10.245517
• LogD (pH = 7.4): 10.245515
• Log P: 10.245517
• 摩尔折射率: 79.0634 cm^3
• 极化性: 31.835926 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 159-161°C

安全信息

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

产品相关信息

• 纯度: 95%