3-(acetyloxy)-5-ethenylphenyl acetate

• ChemBase ID: 166747
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1c(cc(cc1C=C)OC(=O)C)OC(=O)C
• Canonical SMILES: C=Cc1cc(OC(=O)C)cc(c1)OC(=O)C
• InChI: InChI=1S/C12H12O4/c1-4-10-5-11(15-8(2)13)7-12(6-10)16-9(3)14/h4-7H,1H2,2-3H3
• InChIKey: JEKQGWWKEWSQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-5-ethenylphenyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-5-ethenylphenyl acetate
• Synonyms: 5-Ethenyl-1,3-benzenediol 1,3-Diacetate; 3,5-Diacetoxy Styrene

Database IDs

• CAS Number: 155222-48-3
• PubChem SID: 162260880
• PubChem CID: 11310559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9244698
• LogD (pH = 7.4): 1.9244698
• Log P: 1.9244698
• Molar Refractivity: 58.0091 cm^3
• Polarizability: 22.709232 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D307580

Intermediate for the synthesis of Resveratrol

REFERENCES

• Learmonth, D.A., et al.: Bioconjug. Chem., 14, 262 (2003)