methyl 4-propanoylbenzoate

• ChemBase ID: 237500
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1ccc(C(=O)CC)cc1)OC
• Canonical SMILES: CCC(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3
• InChIKey: HJFQWZCJVDZOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-propanoylbenzoate
• IUPAC Traditional name: methyl 4-propanoylbenzoate
• Synonyms: methyl 4-propanoylbenzoate

Database IDs

• MDL Number: MFCD13192729
• PubChem SID: 164293410
• PubChem CID: 15666905

CALCULATED PROPERTIES

• Acid pKa: 16.333548
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2349062
• LogD (pH = 7.4): 2.2349062
• Log P: 2.2349062
• Molar Refractivity: 53.113 cm^3
• Polarizability: 20.327305 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%