6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

• ChemBase编号: 113747
• 分子式: C11H12O4
• 平均质量: 208.21058
• 单一同位素质量: 208.07355886
• SMILES: c12c(coc1CC(CC2=O)(C)C)C(=O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(co2)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)
• InChIKey: KOXFZRZSHOMWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
• IUPAC传统名: 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
• 别名: 6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid; 6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid

登记号

• CAS号: 121625-78-3
• MDL号: MFCD01244482
• PubChem SID: 162098770
• PubChem CID: 797109

理论计算性质

• Acid pKa: 5.217801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9657003
• LogD (pH = 7.4): -0.73583585
• Log P: 1.430113
• 摩尔折射率: 53.1515 cm^3
• 极化性: 19.983976 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.427

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds