(6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one

• ChemBase编号: 177110
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: [C@H]1(CCC2(C(=O)C1)C(O2)(C)C)C
• Canonical SMILES: C[C@@H]1CCC2(C(=O)C1)OC2(C)C
• InChI: InChI=1S/C10H16O2/c1-7-4-5-10(8(11)6-7)9(2,3)12-10/h7H,4-6H2,1-3H3/t7-,10?/m1/s1
• InChIKey: OFUGTKAUAMKFPM-PVSHWOEXSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one
• IUPAC传统名: (6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one
• 别名: (6R)-2,2,6-Trimethyl-1-oxaspiro[2.5]octan-4-one; (R)-Pulegone Oxide

登记号

• CAS号: 308358-04-5
• PubChem SID: 164233020
• PubChem CID: 11019259

理论计算性质

• Acid pKa: 19.23496
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1488585
• LogD (pH = 7.4): 2.1488585
• Log P: 2.1488585
• 摩尔折射率: 46.0921 cm^3
• 极化性: 18.457602 Å^3
• 极化表面积: 29.6 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; Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - P840150

Oxidized form of the monoterpene Pulegone, a compound commonly found in fragrant and flavoring agents.

参考文献

• Fraile, J., et al.: Green Chem., 3, 271 (2001)
• de Sousa, D., et al.: J. Biosci., 63, 808 (2001)