methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate

• ChemBase编号: 6663
• 分子式: C16H3F29O6
• 平均质量: 842.1451128
• 单一同位素质量: 841.9466562
• SMILES: O=C(C(OC(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)OC
• Canonical SMILES: COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3
• InChIKey: XCSZRHBSQLYKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate
• IUPAC传统名: methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate
• 别名: HFPO pentamer, methyl ester; Methyl perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoate 97%; Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetra-oxapentadecanoic acid, methyl ester

登记号

• CAS号: 133609-46-8
• MDL号: MFCD00054670
• PubChem SID: 160969970
• PubChem CID: 2775487

理论计算性质

• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 11.302213
• LogD (pH = 7.4): 11.302213
• Log P: 11.302213
• 摩尔折射率: 90.3522 cm^3
• 极化性: 35.184566 Å^3

分子性质

理化性质

• 沸点: 70-80°C/0.1mm
• 密度: 1.74

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%