ethyl 2,2,3,3,4,4,5,5-octafluoro-5-[(heptafluoropropan-2-yl)oxy]pentanoate

• ChemBase编号: 98989
• 分子式: C10H5F15O3
• 平均质量: 458.120948
• 单一同位素质量: 457.99991732
• SMILES: O(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F15O3/c1-2-27-3(26)4(11,12)5(13,14)6(15,16)10(24,25)28-7(17,8(18,19)20)9(21,22)23/h2H2,1H3
• InChIKey: JKIBXEUXUXYAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2,3,3,4,4,5,5-octafluoro-5-[(heptafluoropropan-2-yl)oxy]pentanoate
• IUPAC传统名: ethyl 2,2,3,3,4,4,5,5-octafluoro-5-[(heptafluoropropan-2-yl)oxy]pentanoate
• 别名: Ethyl 5-(heptafluoroisopropoxy)octafluoropentanoate; Ethyl perfluoro-7-methyl-6-oxaoctanoate

登记号

• PubChem SID: 162105222
• PubChem CID: 45075718

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.900286
• LogD (pH = 7.4): 5.900286
• Log P: 5.900286
• 摩尔折射率: 53.9909 cm^3
• 极化性: 20.875244 Å^3
• 极化表面积: 35.53 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