1,1,1,2,2,4,5,6,7,7,7-undecafluoro-6-(trifluoromethyl)hept-4-en-3-one

• ChemBase编号: 99890
• 分子式: C8F14O
• 平均质量: 378.0626448
• 单一同位素质量: 377.9725597
• SMILES: F/C(=C(\C(F)(C(F)(F)F)C(F)(F)F)/F)/C(=O)C(C(F)(F)F)(F)F
• Canonical SMILES: F/C(=C(\C(C(F)(F)F)(C(F)(F)F)F)/F)/C(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C8F14O/c9-1(3(23)5(12,13)8(20,21)22)2(10)4(11,6(14,15)16)7(17,18)19
• InChIKey: OGUAMXMVIRXTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2,4,5,6,7,7,7-undecafluoro-6-(trifluoromethyl)hept-4-en-3-one
• IUPAC传统名: 1,1,1,2,2,4,5,6,7,7,7-undecafluoro-6-(trifluoromethyl)hept-4-en-3-one
• 别名: Perfluoro-(2-methylhept-3-ene-5-one) 97%

登记号

• MDL号: MFCD09998193
• PubChem SID: 162086137
• PubChem CID: 2776216

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.289258
• LogD (pH = 7.4): 4.289258
• Log P: 4.289258
• 摩尔折射率: 43.0675 cm^3
• 极化性: 15.64155 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant