1-(2,5,6-trimethyl-3,4-dihydro-2H-pyran-2-yl)ethan-1-one

• ChemBase编号: 310575
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: O1C(C(=O)C)(CCC(=C1C)C)C
• Canonical SMILES: CC1=C(C)OC(CC1)(C)C(=O)C
• InChI: InChI=1S/C10H16O2/c1-7-5-6-10(4,9(3)11)12-8(7)2/h5-6H2,1-4H3
• InChIKey: WBJNIPXRTMFVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5,6-trimethyl-3,4-dihydro-2H-pyran-2-yl)ethan-1-one
• IUPAC传统名: 1-(2,5,6-trimethyl-3,4-dihydropyran-2-yl)ethanone
• 别名: 1-(2,5,6-trimethyl-3,4-dihydro-2H-pyran-2-yl)ethanone

登记号

• CAS号: 18229-58-8
• MDL号: MFCD00461816

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7549263
• LogD (pH = 7.4): 1.7549263
• Log P: 1.7549263
• 摩尔折射率: 49.443 cm^3
• 极化性: 18.940886 Å^3
• 极化表面积: 26.3 Å^2