3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate

• ChemBase编号: 7266
• 分子式: C12H11F13O2
• 平均质量: 434.1937816
• 单一同位素质量: 434.05514645
• SMILES: FC(C(C(C(C(C(CCOC(=O)C(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• InChI: InChI=1S/C12H11F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3
• InChIKey: VEAHUEAEPJJBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
• IUPAC传统名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
• 别名: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylpropanoate; 1H,1H,2H,2H-Perfluorooctyl isobutanoate 97%; 1H,1H,2H,2H-Perfluorooctyl isobutyrate

登记号

• CAS号: 242812-05-1
• MDL号: MFCD01862031
• PubChem SID: 160970573
• PubChem CID: 2776312

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.8946834
• LogD (pH = 7.4): 5.8946834
• Log P: 5.8946834
• 摩尔折射率: 59.8561 cm^3
• 极化性: 23.031603 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 92°C/14mm
• 折射率: 1.4260; 1.4346

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%