3-methylbut-2-en-1-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 156930
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: CC(=CCOC(=O)/C=C/c1ccc(c(c1)O)O)C
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)O)O)OCC=C(C)C
• InChI: 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
• InChIKey: TTYOHMFLCXENHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-2-en-1-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: 3-methylbut-2-en-1-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Synonyms: 1,1-Dimethylallyl caffeate; 1,1-Dimethylallyl caffeic acid ester; 3-Methyl-2-butenyl caffeate; Caffeic acid 1,1-dimethylallyl ester; 1,1-二甲基烯丙基咖啡酸酯; 3-甲基-2-丁烯咖啡酸酯; 咖啡酸-1,1-二甲基丙烯酸酯

Database IDs

• CAS Number: 118971-61-2
• MDL Number: MFCD09752935
• PubChem SID: 162251067
• PubChem CID: 5281790

CALCULATED PROPERTIES

• Acid pKa: 9.208618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2693448
• LogD (pH = 7.4): 3.2627776
• Log P: 3.2694292
• Molar Refractivity: 70.909 cm^3
• Polarizability: 26.624846 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C14H16O4