5-methoxy-8-methyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 312355
• 分子式: C12H14O2
• 平均质量: 190.23836
• 单一同位素质量: 190.09937969
• SMILES: c12c(c(ccc2C)OC)CCCC1=O
• Canonical SMILES: COc1ccc(c2c1CCCC2=O)C
• InChI: InChI=1S/C12H14O2/c1-8-6-7-11(14-2)9-4-3-5-10(13)12(8)9/h6-7H,3-5H2,1-2H3
• InChIKey: HADPARVFTQANAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-8-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: 5-methoxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one
• 别名: 5-methoxy-8-methyl-3,4-dihydro-1(2H)-naphthalenone

登记号

• CAS号: 53863-68-6
• MDL号: MFCD00820258

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6368747
• LogD (pH = 7.4): 2.6368747
• Log P: 2.6368747
• 摩尔折射率: 55.8311 cm^3
• 极化性: 21.29483 Å^3
• 极化表面积: 26.3 Å^2