2-(4-propylphenyl)acetic acid

• ChemBase ID: 78540
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=C(Cc1ccc(cc1)CCC)O
• Canonical SMILES: CCCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C11H14O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: CNMLOXDIFVZRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propylphenyl)acetic acid
• IUPAC Traditional name: benzeneacetic acid, 4-propyl-
• Synonyms: 4-n-Propylphenylacetic acid; 4-Propylphenylacetic acid

Database IDs

• CAS Number: 26114-12-5
• MDL Number: MFCD00600398
• PubChem SID: 162043303
• PubChem CID: 3936218

CALCULATED PROPERTIES

• Acid pKa: 4.807391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.241328
• LogD (pH = 7.4): 0.46736345
• Log P: 3.013553
• Molar Refractivity: 51.6088 cm^3
• Polarizability: 19.962889 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant