(1R,4S)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl acetate

• ChemBase编号: 796266
• 分子式: C9H14O3
• 平均质量: 170.20566
• 单一同位素质量: 170.09429431
• SMILES: [C@@H]1(C=C[C@H](C1(C)C)OC(=O)C)O
• Canonical SMILES: O[C@H]1C=C[C@H](C1(C)C)OC(=O)C
• InChI: InChI=1S/C9H14O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,7-8,11H,1-3H3/t7-,8+/m0/s1
• InChIKey: KWRCXTGFXIDOSH-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl acetate
• IUPAC传统名: (1R,4S)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl acetate
• 别名: (1S,4R)-4-acetoxy-5,5-dimethyl-2-cyclopentene-1-ol

登记号

• CAS号: 167965-98-2

理论计算性质

• Acid pKa: 14.246572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7393061
• LogD (pH = 7.4): 0.73930603
• Log P: 0.7393061
• 摩尔折射率: 45.0198 cm^3
• 极化性: 17.74087 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%