3-(2-methyl-1,3-dioxolan-2-yl)propanoic acid

• ChemBase编号: 173582
• 分子式: C7H12O4
• 平均质量: 160.16778
• 单一同位素质量: 160.07355886
• SMILES: C1(CCC(=O)O)(OCCO1)C
• Canonical SMILES: OC(=O)CCC1(C)OCCO1
• InChI: InChI=1S/C7H12O4/c1-7(3-2-6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)
• InChIKey: LLYSZAUNEYRNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,3-dioxolan-2-yl)propanoic acid
• IUPAC传统名: 3-(2-methyl-1,3-dioxolan-2-yl)propanoic acid
• 别名: 3-(2-Methyl-1,3-dioxolan-2-yl)propanoic Acid; Levulinic Acid Cyclic Ethylene Acetal; 4-Oxo-pentanoic Acid Cyclic 1,2-Ethanediyl Acetal; 2-Methyl-1,3-dioxolane-2-propanoic Acid

登记号

• CAS号: 4388-57-2
• PubChem SID: 164229492
• PubChem CID: 10931724

理论计算性质

• Acid pKa: 4.311795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95856565
• LogD (pH = 7.4): -2.6994288
• Log P: 0.25494558
• 摩尔折射率: 37.4958 cm^3
• 极化性: 14.912783 Å^3
• 极化表面积: 55.76 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: Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: Colourless Oil