ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 305219
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1c(ccc(c1)/C=C/C(=O)OCC)O
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
• InChIKey: ZOQCEVXVQCPESC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: p-Coumaric acid ethyl ester

Database IDs

• CAS Number: 7362-39-2

CALCULATED PROPERTIES

• Acid pKa: 9.398663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5685017
• LogD (pH = 7.4): 2.5642474
• Log P: 2.5685563
• Molar Refractivity: 54.5585 cm^3
• Polarizability: 20.732801 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5