1,1-Dimethylallyl Caffeic Acid Ester
[CAS# 100884-13-7]

Identification

• Name: 1,1-Dimethylallyl Caffeic Acid Ester
• Synonyms: 3-Methylbut-2-Enyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate; (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid 3-Methylbut-2-Enyl Ester; 3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid 3-Methylbut-2-Enyl Ester
• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.28
• CAS Registry Number: 100884-13-7
• SMILES: C1=C(O)C(=CC=C1\C=C\C(=O)OCC=C(C)C)O
• InChI: 1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
• InChIKey: TTYOHMFLCXENHR-GQCTYLIASA-N

Properties

• Density: 1.201g/cm³ (Cal.)
• Boiling point: 417.484°C at 760 mmHg (Cal.)
• Flash point: 156.084°C (Cal.)