3-methylbutyl 3-(4-methoxyphenyl)prop-2-enoate

• ChemBase编号: 171608
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: COc1ccc(C=CC(=O)OCCC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C=CC(=O)OCCC(C)C
• InChI: InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: UBNYRXMKIIGMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylbutyl 3-(4-methoxyphenyl)prop-2-enoate
• IUPAC传统名: 3-methylbutyl 3-(4-methoxyphenyl)prop-2-enoate
• 别名: 3-(4-Methoxyphenyl)-2-propenoic Acid 3-Methylbutyl Ester; 4-Methoxycinnamic Acid 2-Isoamyl Ester; 4-Methoxycinnamic Acid Isoamyl Ester; Amiloxate; E 1000; Isoamyl Methoxycinnamate; Isoamyl p-Methoxycinnamate; Isopentyl 4-Methoxycinnamate; Isopentyl p-Methoxycinnamate; NSC 408332; Neo Heliopan 1000; Neo Heliopan E 1000; Isoamyl 4-Methoxycinnamate

登记号

• CAS号: 71617-10-2
• PubChem SID: 164227518
• PubChem CID: 92386

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9685605
• LogD (pH = 7.4): 3.9685605
• Log P: 3.9685605
• 摩尔折射率: 72.7144 cm^3
• 极化性: 28.172003 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I780015

Isoamyl 4-Methoxycinnamate is used in the highly protective sunscreen composition against the UVA/UVB.

参考文献

• Cuderman, P., et al: Anal. Bioanal. Chem., 387, 1343 (2007)
• Zhao, X., et al.: Environ. Sci. Technol., 42, 1201 (2007)
• Dubrovski, P., et al.: Text Res. J., 79, 351 (2007)