1,1,1,2,2-pentafluoro-3-(heptafluoropropan-2-yl)hex-5-en-3-ol

• ChemBase编号: 100841
• 分子式: C9H6F12O
• 平均质量: 358.1241784
• 单一同位素质量: 358.02270345
• SMILES: OC(CC=C)(C(F)(F)C(F)(F)F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: C=CCC(C(C(F)(F)F)(C(F)(F)F)F)(C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C9H6F12O/c1-2-3-4(22,6(11,12)9(19,20)21)5(10,7(13,14)15)8(16,17)18/h2,22H,1,3H2
• InChIKey: SZUVYWQIDARZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2-pentafluoro-3-(heptafluoropropan-2-yl)hex-5-en-3-ol
• IUPAC传统名: 1,1,1,2,2-pentafluoro-3-(heptafluoropropan-2-yl)hex-5-en-3-ol
• 别名: 3-Allyl perfluoro(2-methylpentan-3-ol) 94%

登记号

• MDL号: MFCD08458163
• PubChem SID: 162087569
• PubChem CID: 44717774

理论计算性质

• Acid pKa: 10.2288885
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.2353187
• LogD (pH = 7.4): 4.234684
• Log P: 4.235327
• 摩尔折射率: 46.9171 cm^3
• 极化性: 17.375292 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant