methyl 2,2,3,3,4,4,5,5-octafluoropentanoate

• ChemBase编号: 6988
• 分子式: C6H4F8O2
• 平均质量: 260.0819856
• 单一同位素质量: 260.00835513
• SMILES: C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H4F8O2/c1-16-3(15)5(11,12)6(13,14)4(9,10)2(7)8/h2H,1H3
• InChIKey: NARNQFAFGNRNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2,3,3,4,4,5,5-octafluoropentanoate
• IUPAC传统名: methyl 2,2,3,3,4,4,5,5-octafluoropentanoate
• 别名: Methyl 5H-perfluoropentanoate; Methyl 5H-octafluoropentanoate; Methyl 2,2,3,3,4,4,5,5-octafluoropentanoate

登记号

• CAS号: 54822-22-9
• MDL号: MFCD00155900
• PubChem SID: 160970295
• PubChem CID: 2775462

理论计算性质

• Acid pKa: 19.780851
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6680446
• LogD (pH = 7.4): 2.6680446
• Log P: 2.6680446
• 摩尔折射率: 31.5373 cm^3
• 极化性: 12.566791 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 97%