1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione

• ChemBase编号: 6775
• 分子式: C9H11F5O2
• 平均质量: 246.174456
• 单一同位素质量: 246.06792069
• SMILES: O=C(CC(=O)C(C(F)(F)F)(F)F)C(C)(C)C
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)CC(=O)C(C)(C)C
• InChI: InChI=1S/C9H11F5O2/c1-7(2,3)5(15)4-6(16)8(10,11)9(12,13)14/h4H2,1-3H3
• InChIKey: FTTQCEGWFGHNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione
• IUPAC传统名: 1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione
• 别名: 1,1,1,2,2-Pentafluoro-6,6-dimethyl-3,5-heptanedione; 6,6-Dimethyl-1,1,1,2,2-pentafluoroheptane-3,5-dione; 1,1,1,2,2-Pentafluoro-6,6-dimethylheptane-3,5-dione 99%

登记号

• CAS号: 2145-68-8
• MDL号: MFCD00045109
• PubChem SID: 160970082
• PubChem CID: 75067

理论计算性质

• Acid pKa: 4.9790444
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3262403
• LogD (pH = 7.4): 1.6071627
• Log P: 3.9606416
• 摩尔折射率: 45.4706 cm^3
• 极化性: 16.868423 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 65°C/30mm

安全信息

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

产品相关信息

• 纯度: 97%