methyl 4-(3-oxopropyl)benzoate

• ChemBase ID: 807637
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(C(=O)OC)ccc(cc1)CCC=O
• Canonical SMILES: COC(=O)c1ccc(cc1)CCC=O
• InChI: InChI=1S/C11H12O3/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-8H,2-3H2,1H3
• InChIKey: RDOLXRZUEFVVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-oxopropyl)benzoate
• IUPAC Traditional name: methyl 4-(3-oxopropyl)benzoate
• Synonyms: 4-(3-OXO-PROPYL)-BENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 113100-81-5

CALCULATED PROPERTIES

• Acid pKa: 17.123491
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9004235
• LogD (pH = 7.4): 1.9004235
• Log P: 1.9004235
• Molar Refractivity: 53.0665 cm^3
• Polarizability: 20.34582 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%