3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one

• ChemBase编号: 144915
• 分子式: C11H18O3
• 平均质量: 198.25882
• 单一同位素质量: 198.12559444
• SMILES: CC1(COC2(CCC(=O)CC2)OC1)C
• Canonical SMILES: O=C1CCC2(CC1)OCC(CO2)(C)C
• InChI: InChI=1S/C11H18O3/c1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11/h3-8H2,1-2H3
• InChIKey: COKVDTKAWIFNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one
• IUPAC传统名: 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one
• 别名: 3,3-二甲基-1,5-二氧杂螺[5.5]十一烷-9-酮; 1,4-环己二酮单-2,2-二甲基三亚甲基缩酮; 1,4-环己二酮单-2; 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one; 1,4-Cyclohexanedione mono(2,2-dimethyltrimethylene ketal); 1,4-Cyclohexanedione Mono(2,2-dimethyltrimethylene Ketal); 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one; 1,4-Cyclohexanedione mono-2,2-dimethyltrimethylene ketal

登记号

• CAS号: 69225-59-8
• EC号: 273-918-4
• MDL号: MFCD00006652
• Beilstein号: 3541930
• PubChem SID: 162239127; 24852904
• PubChem CID: 587968

理论计算性质

• Acid pKa: 17.16275
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6007518
• LogD (pH = 7.4): 1.6007518
• Log P: 1.6007518
• 摩尔折射率: 52.7631 cm^3
• 极化性: 21.007477 Å^3
• 极化表面积: 35.53 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: Acetone; Dichloromethane; Ethyl Acetate; Methanol,
• 外观: White Solid
• 熔点: 45-50 °C(lit.); 46-50°C
• 闪点: 113 °C; 235.4 °F

安全信息

• 德国WGK号: 3
• 危险公开号: 52/53
• 安全公开号: 61
• TSCA收录: 否
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C11H18O3

详细说明

Sigma Aldrich - 215570

包装
10 g in glass bottle

Toronto Research Chemicals - C987895

Reagent used in the preparation of carbazole derivatives

参考文献

• Dong, Y., et al.: J. Med. Chem., 48, 4953 (2005)
• Useful monoprotected form of the dione which has been used in the total synthesis of dolastane-type diterpenoids: Can. J. Chem., 70, 1204 (1992).