[(8-hydroxyoctyl)oxy]titaniumoylol

• ChemBase编号: 112452
• 分子式: C8H18O4Ti
• 平均质量: 226.09312
• 单一同位素质量: 226.06845536
• SMILES: OCCCCCCCCO[Ti](=O)O
• Canonical SMILES: OCCCCCCCCO[Ti](=O)O
• InChI: InChI=1S/C8H17O2.H2O.O.Ti/c9-7-5-3-1-2-4-6-8-10;;;/h9H,1-8H2;1H2;;/q-1;;;+2/p-1
• InChIKey: FWOFGRWVLJMHGS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(8-hydroxyoctyl)oxy]titaniumoylol
• IUPAC传统名: [(8-hydroxyoctyl)oxy]titaniumoylol
• 别名: OCTYLENE GLYCOL TITANATE

登记号

• PubChem SID: 162106678
• PubChem CID: 21881282

理论计算性质

• Acid pKa: 12.975399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64959997
• LogD (pH = 7.4): 0.64959884
• Log P: 0.6496
• 摩尔折射率: 45.2607 cm^3
• 极化性: 20.679619 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05224045

MP Biomedicals Rare Chemical collection