[1-(hydroxymethyl)-2,4,6-trimethylcyclohex-3-en-1-yl]methanol

• ChemBase编号: 118997
• 分子式: C11H20O2
• 平均质量: 184.2753
• 单一同位素质量: 184.14632988
• SMILES: C1(C(C=C(CC1C)C)C)(CO)CO
• Canonical SMILES: OCC1(CO)C(C)CC(=CC1C)C
• InChI: InChI=1S/C11H20O2/c1-8-4-9(2)11(6-12,7-13)10(3)5-8/h4,9-10,12-13H,5-7H2,1-3H3
• InChIKey: CWEMTLBBHAQCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(hydroxymethyl)-2,4,6-trimethylcyclohex-3-en-1-yl]methanol
• IUPAC传统名: [1-(hydroxymethyl)-2,4,6-trimethylcyclohex-3-en-1-yl]methanol
• 别名: (2,4,6-trimethylcyclohex-3-ene-1,1-diyl)dimethanol

登记号

• PubChem SID: 162107231
• PubChem CID: 3827008

理论计算性质

• Acid pKa: 14.712775
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1484137
• LogD (pH = 7.4): 1.1484137
• Log P: 1.1484137
• 摩尔折射率: 54.6749 cm^3
• 极化性: 21.256922 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true