4-acetyl-2-methoxyphenyl acetate

• ChemBase ID: 123375
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(c(cc(C(=O)C)cc1)OC)OC(=O)C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-7(12)9-4-5-10(15-8(2)13)11(6-9)14-3/h4-6H,1-3H3
• InChIKey: GCVAEUQDYWOLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2-methoxyphenyl acetate
• IUPAC Traditional name: 4-acetyl-2-methoxyphenyl acetate
• Synonyms: 4-acetyl-2-methoxyphenyl acetate; 1-(4-Acetoxy-3-methoxyphenyl)ethanone; 4-Acetyl-2-methoxyphenyl acetate; 4-乙酰基-2-甲氧苯基乙酸盐; 1-(4-乙酰氧基-3-甲氧苯基)乙酮

Database IDs

• CAS Number: 54771-60-7
• MDL Number: MFCD00017230
• PubChem SID: 24858639; 162217728
• PubChem CID: 521535

CALCULATED PROPERTIES

• Acid pKa: 16.020739
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98048306
• LogD (pH = 7.4): 0.98048306
• Log P: 0.98048306
• Molar Refractivity: 54.0564 cm^3
• Polarizability: 21.037924 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3CO2C6H3(COCH3)OCH3