3-hydroxy-2-(hydroxymethyl)-2-methylpropyl hexadecanoate

• ChemBase编号: 111491
• 分子式: C21H42O4
• 平均质量: 358.55578
• 单一同位素质量: 358.30830982
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)C
• InChI: InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)25-19-21(2,17-22)18-23/h22-23H,3-19H2,1-2H3
• InChIKey: RZCXLAVLGNSKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-(hydroxymethyl)-2-methylpropyl hexadecanoate
• IUPAC传统名: 3-hydroxy-2-(hydroxymethyl)-2-methylpropyl hexadecanoate
• 别名: TRIMETHYLOLETHANE PALMITATE

登记号

• CAS号: 32750-68-8
• PubChem SID: 162097267
• PubChem CID: 122950

理论计算性质

• Acid pKa: 14.676017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.4632387
• LogD (pH = 7.4): 5.4632387
• Log P: 5.4632387
• 摩尔折射率: 103.544395 cm^3
• 极化性: 41.40864 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05219487

MP Biomedicals Rare Chemical collection