5-acetyl-2-(acetyloxy)phenyl acetate

• ChemBase ID: 229010
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1(c(OC(=O)C)ccc(c1)C(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(ccc1OC(=O)C)C(=O)C
• InChI: InChI=1S/C12H12O5/c1-7(13)10-4-5-11(16-8(2)14)12(6-10)17-9(3)15/h4-6H,1-3H3
• InChIKey: DBRDKWNUFUAJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-(acetyloxy)phenyl acetate
• IUPAC Traditional name: 5-acetyl-2-(acetyloxy)phenyl acetate
• Synonyms: Acetic acid 2-acetoxy-5-acetyl-phenyl ester

Database IDs

• CAS Number: 72712-21-1
• MDL Number: MFCD03147382
• PubChem SID: 164284920
• PubChem CID: 3854540

CALCULATED PROPERTIES

• Acid pKa: 15.983672
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7454153
• LogD (pH = 7.4): 0.7454153
• Log P: 0.7454153
• Molar Refractivity: 58.7256 cm^3
• Polarizability: 22.985584 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%