ethyl 4-acetylbenzoate

• ChemBase ID: 140097
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: CCOC(=O)c1ccc(cc1)C(=O)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
• InChIKey: GLOAPLPTWAXAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetylbenzoate
• IUPAC Traditional name: ethyl 4-acetylbenzoate
• Synonyms: Ethyl 4-acetylbenzoate; ethyl 4-acetylbenzoate; 4-乙酰基苯甲酸乙酯

Database IDs

• CAS Number: 38430-55-6
• MDL Number: MFCD00013241
• PubChem SID: 24859322; 162234341
• PubChem CID: 600911

CALCULATED PROPERTIES

• Acid pKa: 15.745556
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8911783
• LogD (pH = 7.4): 1.8911783
• Log P: 1.8911783
• Molar Refractivity: 53.2347 cm^3
• Polarizability: 20.32744 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C; 55-57 °C(lit.)
• Hydrophobicity(logP): 2.217

Safety Information

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

Product Information

• Purity: 95%; 99%
• Linear Formula: CH3COC6H4CO2C2H5

DETAILS

Sigma Aldrich - 322520

Packaging
1, 5 g in glass bottle