3-acetyl-5-(acetyloxy)phenyl acetate

• ChemBase ID: 89406
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: O=C(c1cc(cc(c1)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc(c1)C(=O)C
• InChI: InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3
• InChIKey: QODJHYBESCIPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-5-(acetyloxy)phenyl acetate
• IUPAC Traditional name: 3-acetyl-5-(acetyloxy)phenyl acetate
• Synonyms: 3′,5′-Diacetoxyacetophenone; 3',5'-Diacetoxyacetophenone 97%; 3′,5′-二乙酰氧基苯乙酮

Database IDs

• CAS Number: 35086-59-0
• EC Number: 252-354-2
• MDL Number: MFCD00008702
• Beilstein Number: 3140104
• PubChem SID: 24847328; 162076286
• PubChem CID: 688015

CALCULATED PROPERTIES

• Acid pKa: 15.726866
• 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: 22.984337 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94 °C(lit.); 94-96°C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CH3CO2)2C6H3COCH3