ethyl cyclohexa-1,4-diene-1-carboxylate

• ChemBase编号: 165193
• 分子式: C9H12O2
• 平均质量: 152.19038
• 单一同位素质量: 152.08372962
• SMILES: C1=CCC=C(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=CCC=CC1
• InChI: InChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,7H,2,5-6H2,1H3
• InChIKey: YSPULEJPRXBANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl cyclohexa-1,4-diene-1-carboxylate
• IUPAC传统名: ethyl cyclohexa-1,4-diene-1-carboxylate
• 别名: 1,4-Cyclohexadiene-1-carboxylic Acid Ethyl Ester

登记号

• CAS号: 72431-21-1
• PubChem SID: 162259326
• PubChem CID: 45090119

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1146579
• LogD (pH = 7.4): 2.1146579
• Log P: 2.1146579
• 摩尔折射率: 45.3561 cm^3
• 极化性: 16.857956 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

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Clear Colourless Oil

详细说明

Toronto Research Chemicals - C987975

Intermediate in the preparation of D,L-Gabaculine.