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

• ChemBase ID: 171608
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: 3-methylbutyl 3-(4-methoxyphenyl)prop-2-enoate
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9685605
• LogD (pH = 7.4): 3.9685605
• Log P: 3.9685605
• Molar Refractivity: 72.7144 cm^3
• Polarizability: 28.172003 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I780015

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

REFERENCES

• 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)