ethyl 2-methyl-5-(4-methylphenyl)furan-3-carboxylate

• ChemBase编号: 101751
• 分子式: C15H16O3
• 平均质量: 244.28574
• 单一同位素质量: 244.10994437
• SMILES: c1(cc(oc1C)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C15H16O3/c1-4-17-15(16)13-9-14(18-11(13)3)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
• InChIKey: PXKJXAHWYBFSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-5-(4-methylphenyl)furan-3-carboxylate
• IUPAC传统名: ethyl 2-methyl-5-(4-methylphenyl)furan-3-carboxylate
• 别名: ethyl 2-methyl-5-(4-methylphenyl)-3-furoate

登记号

• CAS号: 4302-54-9
• MDL号: MFCD05664427
• PubChem SID: 162086829
• PubChem CID: 2794728

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7539854
• LogD (pH = 7.4): 3.7539854
• Log P: 3.7539854
• 摩尔折射率: 70.5499 cm^3
• 极化性: 27.946913 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%