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

• ChemBase编号: 163456
• 分子式: C11H20O4
• 平均质量: 216.2741
• 单一同位素质量: 216.13615912
• SMILES: C1(COC(OC1)C(C)(C)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)COC(OC1)C(C)(C)C
• InChI: InChI=1S/C11H20O4/c1-10(2,3)9-14-6-11(4,7-15-9)8(12)13-5/h9H,6-7H2,1-5H3
• InChIKey: SIPIGCWUSDTOCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1185175-97-6
• PubChem SID: 162257591
• PubChem CID: 46780950

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2234526
• LogD (pH = 7.4): 2.2234526
• Log P: 2.2234526
• 摩尔折射率: 55.0779 cm^3
• 极化性: 22.44877 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Solid