methyl 2-(2,2-dimethyloxan-4-yl)acetate

• ChemBase编号: 119182
• 分子式: C10H18O3
• 平均质量: 186.24812
• 单一同位素质量: 186.12559444
• SMILES: C(=O)(CC1CC(OCC1)(C)C)OC
• Canonical SMILES: COC(=O)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C10H18O3/c1-10(2)7-8(4-5-13-10)6-9(11)12-3/h8H,4-7H2,1-3H3
• InChIKey: MXVBCRXQXNOQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,2-dimethyloxan-4-yl)acetate
• IUPAC传统名: methyl 2-(2,2-dimethyloxan-4-yl)acetate
• 别名: methyl 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acetate

登记号

• PubChem SID: 162107353
• PubChem CID: 3766643

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2293073
• LogD (pH = 7.4): 1.2293073
• Log P: 1.2293073
• 摩尔折射率: 49.7956 cm^3
• 极化性: 19.891783 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true