1-(acetyloxy)-2-methylprop-2-en-1-yl acetate

• ChemBase编号: 128294
• 分子式: C8H12O4
• 平均质量: 172.17848
• 单一同位素质量: 172.07355886
• SMILES: O=C(OC(OC(=O)C)C(=C)C)C
• Canonical SMILES: CC(=C)C(OC(=O)C)OC(=O)C
• InChI: InChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3
• InChIKey: QFXJBPCTHSTOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(acetyloxy)-2-methylprop-2-en-1-yl acetate
• IUPAC传统名: 1-(acetyloxy)-2-methylprop-2-en-1-yl acetate
• 别名: 2-Methyl-2-propene-1,1-diol diacetate; 2-Methylallylidene diacetate; 3,3-Diacetoxy-2-methyl-1-propene; Methacrolein diacetate

登记号

• CAS号: 10476-95-6
• PubChem SID: 162222602
• PubChem CID: 25305
• Chemspider ID: 23638
• 维基百科标题: Methacrolein_diacetate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9740609
• LogD (pH = 7.4): 0.9740609
• Log P: 0.9740609
• 摩尔折射率: 41.0389 cm^3
• 极化性: 16.818705 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true