1-(4-hydroxy-7-methyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one

• ChemBase编号: 185906
• 分子式: C12H14O2
• 平均质量: 190.23836
• 单一同位素质量: 190.09937969
• SMILES: c1(c(c2c(c(c1)C)CCC2)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(C)c2c(c1O)CCC2
• InChI: InChI=1S/C12H14O2/c1-7-6-11(8(2)13)12(14)10-5-3-4-9(7)10/h6,14H,3-5H2,1-2H3
• InChIKey: XRHRRUJQJXPHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-7-methyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-7-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
• 别名: 1-(4-Hydroxy-7-methyl-indan-5-yl)-ethanone

登记号

• CAS号: 175136-13-7
• PubChem SID: 164241816
• PubChem CID: 929182

理论计算性质

• Acid pKa: 9.850605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3984158
• LogD (pH = 7.4): 3.3969088
• Log P: 3.3984349
• 摩尔折射率: 56.3641 cm^3
• 极化性: 21.070559 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%
• 分类: Derivatives & analogs of Natural Compounds