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

• ChemBase编号: 94660
• 分子式: C9F16O
• 平均质量: 428.0701512
• 单一同位素质量: 427.96936614
• SMILES: FC(C(F)(/C(=C(/C(=O)C(C(F)(F)F)(F)C(F)(F)F)\F)/F)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)(C(F)(F)F)F
• InChI: InChI=1S/C9F16O/c10-1(2(11)4(12,6(14,15)16)7(17,18)19)3(26)5(13,8(20,21)22)9(23,24)25
• InChIKey: LHQQPWDNJJTKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,4,5,6,7,7,7-decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one
• IUPAC传统名: 1,1,1,2,4,5,6,7,7,7-decafluoro-2,6-bis(trifluoromethyl)hept-4-en-3-one
• 别名: Perfluoro(2,6-dimethylhept-4-en-2-one; Decafluoro-2,6-bis(trifluoromethyl)-4-hepten-3-one 97%

登记号

• MDL号: MFCD09998073
• PubChem SID: 162081314
• PubChem CID: 2736745

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.728237
• LogD (pH = 7.4): 4.728237
• Log P: 4.728237
• 摩尔折射率: 48.0096 cm^3
• 极化性: 17.559654 Å^3
• 极化表面积: 17.07 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