methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

• ChemBase编号: 98157
• 分子式: C10H7F13O2
• 平均质量: 406.1406216
• 单一同位素质量: 406.02384632
• SMILES: FC(F)(C(F)(C(F)(F)C(F)(C(F)(F)C(F)(F)CCC(=O)OC)F)F)F
• Canonical SMILES: COC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H7F13O2/c1-25-4(24)2-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3
• InChIKey: RJTDDBAPCSPXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
• IUPAC传统名: methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
• 别名: Methyl 1-(perfluorohex-1-yl)propanoate; Methyl 1-(perfluorohex-1-yl)propionate; Methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

登记号

• CAS号: 110260-75-8
• PubChem SID: 162084616
• PubChem CID: 13879327

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.5506845
• LogD (pH = 7.4): 4.5506845
• Log P: 4.5506845
• 摩尔折射率: 51.1776 cm^3
• 极化性: 19.747112 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant