(4-ethenylphenyl)methyl acetate

• ChemBase ID: 286810
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: CC(=O)OCc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COC(=O)C
• InChI: InChI=1S/C11H12O2/c1-3-10-4-6-11(7-5-10)8-13-9(2)12/h3-7H,1,8H2,2H3
• InChIKey: LEIKPUSDAWATBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethenylphenyl)methyl acetate
• IUPAC Traditional name: (4-ethenylphenyl)methyl acetate
• Synonyms: 4-Vinylbenzyl acetate

Database IDs

• CAS Number: 1592-12-7
• MDL Number: MFCD00078265
• PubChem SID: 180672341
• PubChem CID: 2735161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3837235
• LogD (pH = 7.4): 2.3837235
• Log P: 2.3837235
• Molar Refractivity: 51.7117 cm^3
• Polarizability: 20.129522 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%