methyl 5-(2H3)methyl-2,2-dimethyl-1,3-dioxane-5-carboxylate

• ChemBase编号: 179226
• 分子式: C9H16O4
• 平均质量: 188.22094
• 单一同位素质量: 188.10485899
• SMILES: C1(COC(OC1)(C)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)COC(OC1)(C)C
• InChI: InChI=1S/C9H16O4/c1-8(2)12-5-9(3,6-13-8)7(10)11-4/h5-6H2,1-4H3
• InChIKey: QJKBMQTZWHRVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(^2H₃)methyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
• IUPAC传统名: methyl 5-(^2H₃)methyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
• 别名: 2,2,5-Trimethyl-m-dioxane-5-carboxylic Acid Methyl Ester-d3; 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3

登记号

• CAS号: 1189460-82-9
• PubChem SID: 164235136
• PubChem CID: 46783197

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8629671
• LogD (pH = 7.4): 0.8629671
• Log P: 0.8629671
• 摩尔折射率: 46.8716 cm^3
• 极化性: 18.791063 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Oil