4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase编号: 122707
• 分子式: C11H10O2
• 平均质量: 174.1959
• 单一同位素质量: 174.06807956
• SMILES: C(#C)COc1c(ccc(c1)C)C=O
• Canonical SMILES: Cc1cc(OCC#C)c(cc1)C=O
• InChI: InChI=1S/C11H10O2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h1,4-5,7-8H,6H2,2H3
• InChIKey: MDKZJJLBSFQGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC传统名: 4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde
• 别名: 4-methyl-2-(prop-2-yn-1-yloxy)benzaldehyde

登记号

• PubChem SID: 162217060
• PubChem CID: 17571642

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2695813
• LogD (pH = 7.4): 2.2695813
• Log P: 2.2695813
• 摩尔折射率: 51.7266 cm^3
• 极化性: 19.088402 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true