ethyl 2-acetylbenzoate

• ChemBase ID: 41817
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(c(C(=O)C)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C11H12O3/c1-3-14-11(13)10-7-5-4-6-9(10)8(2)12/h4-7H,3H2,1-2H3
• InChIKey: YCJSSCAQCRQQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetylbenzoate
• IUPAC Traditional name: ethyl 2-acetylbenzoate
• Synonyms: Ethyl 2-acetylbenzenecarboxylate; Ethyl 2-acetylbenzoate

Database IDs

• CAS Number: 103935-10-0
• MDL Number: MFCD00173696
• PubChem SID: 162046580
• PubChem CID: 2799640

CALCULATED PROPERTIES

• Acid pKa: 15.311891
• 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: 20.32958 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97 - 99 °C @ 0.3mm Hg; 97-99°C/0.3mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%