2,2-dimethyl-4-[(prop-2-en-1-yloxy)methyl]-1,3-dioxolane

• ChemBase编号: 83355
• 分子式: C9H16O3
• 平均质量: 172.22154
• 单一同位素质量: 172.10994437
• SMILES: O1C(OCC1COCC=C)(C)C
• Canonical SMILES: C=CCOCC1COC(O1)(C)C
• InChI: InChI=1S/C9H16O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h4,8H,1,5-7H2,2-3H3
• InChIKey: KDHJNSAZMYPQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-[(prop-2-en-1-yloxy)methyl]-1,3-dioxolane
• IUPAC传统名: 2,2-dimethyl-4-[(prop-2-en-1-yloxy)methyl]-1,3-dioxolane
• 别名: 4-[(allyloxy)methyl]-2,2-dimethyl-1,3-dioxolane

登记号

• MDL号: MFCD00099314
• PubChem SID: 162070473
• PubChem CID: 2780154

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2377869
• LogD (pH = 7.4): 1.2377869
• Log P: 1.2377869
• 摩尔折射率: 46.637 cm^3
• 极化性: 18.424377 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true