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

• ChemBase编号: 98990
• 分子式: C11H7F15O3
• 平均质量: 472.147528
• 单一同位素质量: 472.01556738
• SMILES: O(C(C(C(C(C(=O)OCCC)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: CCCOC(=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/C11H7F15O3/c1-2-3-28-4(27)5(12,13)6(14,15)7(16,17)11(25,26)29-8(18,9(19,20)21)10(22,23)24/h2-3H2,1H3
• InChIKey: PWGBZBDTQADSAZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162105210
• PubChem CID: 45075734

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4228086
• LogD (pH = 7.4): 6.4228086
• Log P: 6.4228086
• 摩尔折射率: 58.5149 cm^3
• 极化性: 22.485126 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant