1,4-diheptadecafluorooctyl 2-methylidenebutanedioate

• ChemBase编号: 11827
• 分子式: C21H4F34O4
• 平均质量: 966.1997688
• 单一同位素质量: 965.95666809
• SMILES: O=C(CC(=C)C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=C)C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C21H4F34O4/c1-3(5(57)59-21(54,55)17(44,45)13(36,37)9(28,29)7(24,25)11(32,33)15(40,41)19(49,50)51)2-4(56)58-20(52,53)16(42,43)12(34,35)8(26,27)6(22,23)10(30,31)14(38,39)18(46,47)48/h1-2H2
• InChIKey: FJDNRGZXGFXROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diheptadecafluorooctyl 2-methylidenebutanedioate
• IUPAC传统名: 1,4-diheptadecafluorooctyl 2-methylidenebutanedioate
• 别名: Bis(perfluorooctyl)itaconate

登记号

• MDL号: MFCD00078443
• PubChem SID: 160975134
• PubChem CID: 2736064

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 12.592129
• LogD (pH = 7.4): 12.592129
• Log P: 12.592129
• 摩尔折射率: 105.4995 cm^3
• 极化性: 41.48376 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

安全信息

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

产品相关信息

• 纯度: 97%