1-(2,2-dimethyloxan-4-yl)butan-1-one

• ChemBase编号: 119099
• 分子式: C11H20O2
• 平均质量: 184.2753
• 单一同位素质量: 184.14632988
• SMILES: C1(OCCC(C(=O)CCC)C1)(C)C
• Canonical SMILES: CCCC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C11H20O2/c1-4-5-10(12)9-6-7-13-11(2,3)8-9/h9H,4-8H2,1-3H3
• InChIKey: LIZFMFUFFJOVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxan-4-yl)butan-1-one
• IUPAC传统名: 1-(2,2-dimethyloxan-4-yl)butan-1-one
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)butan-1-one; 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-butanone

登记号

• CAS号: 88795-86-2
• MDL号: MFCD00461575
• PubChem SID: 162107307
• PubChem CID: 566602

理论计算性质

• Acid pKa: 18.43863
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.369542
• LogD (pH = 7.4): 2.369542
• Log P: 2.369542
• 摩尔折射率: 53.2304 cm^3
• 极化性: 21.023832 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true