(1S,2S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

• ChemBase编号: 171128
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: C1(C2CC(=O)[C@]([C@@H]1C2)(O)C)(C)C
• Canonical SMILES: O=C1CC2C[C@@H]([C@]1(C)O)C2(C)C
• InChI: InChI=1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6?,7-,10-/m0/s1
• InChIKey: VZRRCQOUNSHSGB-MXMVMAASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
• IUPAC传统名: (1S,2S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
• 别名: (1S,2S,5S)-2-Hydroxy-2,6,6-trimethyl-bicyclo[3.1.1]heptan-3-one; (-)-2-Hydroxypinocamphone; (1S,2S,5S)-2-Hydroxypinan-3-one; (-)-(1S,2S,5S)-2-Hydroxy-3-pinanone

登记号

• CAS号: 1845-25-6
• PubChem SID: 164227038
• PubChem CID: 71749269

理论计算性质

• Acid pKa: 13.036358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3806578
• LogD (pH = 7.4): 1.3806568
• Log P: 1.3806578
• 摩尔折射率: 46.0936 cm^3
• 极化性: 18.386003 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Clear Colorless Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H952020

An essential oil from Hyssopus officinalis L. and Cymbopogon jwarancusa (Jones) Schult. It is used in cosmetics.

参考文献

• Papini, A., et al.: J. Med. Chem., 44, 3504 (2001)
• Plietker, B., et al.: Org. Biomol. Chem., 2, 1116 (2001)