ethyl 8-(4-chlorophenoxy)-2-methylideneoctanoate

• ChemBase编号: 168477
• 分子式: C17H23ClO3
• 平均质量: 310.81572
• 单一同位素质量: 310.13357228
• SMILES: c1c(ccc(c1)OCCCCCCC(=C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(=C)CCCCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClO3/c1-3-20-17(19)14(2)8-6-4-5-7-13-21-16-11-9-15(18)10-12-16/h9-12H,2-8,13H2,1H3
• InChIKey: AWSKXSWREKTACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-(4-chlorophenoxy)-2-methylideneoctanoate
• IUPAC传统名: ethyl 8-(4-chlorophenoxy)-2-methylideneoctanoate
• 别名: 8-(4-Chlorophenoxy)-2-methylene-octanoic Acid Ethyl Ester; Ethyl 8-(4-Chlorophenoxy)-2-methylen-octanoate

登记号

• CAS号: 82258-37-5
• PubChem SID: 162262609
• PubChem CID: 4573881

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.388894
• LogD (pH = 7.4): 5.388894
• Log P: 5.388894
• 摩尔折射率: 85.1646 cm^3
• 极化性: 33.64254 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Ethyl Acetate; Methanol
• 外观: Colourless Oil