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

• ChemBase编号: 119006
• 分子式: C10H18O2
• 平均质量: 170.24872
• 单一同位素质量: 170.13067982
• SMILES: C1(C(C=C(CC1)C)C)(CO)CO
• Canonical SMILES: OCC1(CO)CCC(=CC1C)C
• InChI: InChI=1S/C10H18O2/c1-8-3-4-10(6-11,7-12)9(2)5-8/h5,9,11-12H,3-4,6-7H2,1-2H3
• InChIKey: RNHYFMJLDZPNBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107767
• PubChem CID: 3698469

理论计算性质

• Acid pKa: 14.720818
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8613946
• LogD (pH = 7.4): 0.8613946
• Log P: 0.8613946
• 摩尔折射率: 50.1263 cm^3
• 极化性: 19.414877 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