2-(4-propylphenyl)propanoic acid

• ChemBase ID: 173946
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1c(ccc(c1)CCC)C(C)C(=O)O
• Canonical SMILES: CCCc1ccc(cc1)C(C(=O)O)C
• InChI: InChI=1S/C12H16O2/c1-3-4-10-5-7-11(8-6-10)9(2)12(13)14/h5-9H,3-4H2,1-2H3,(H,13,14)
• InChIKey: DMJYWNOMDAPUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propylphenyl)propanoic acid
• IUPAC Traditional name: 2-(4-propylphenyl)propanoic acid
• Synonyms: α-Methyl-4-propylbenzeneacetic Acid; p-Propylhydratropic Acid; 2-(4-n-Propylphenyl)propionic Acid; α-Methyl-4-propylphenylacetic Acid

Database IDs

• CAS Number: 3585-47-5
• PubChem SID: 164229856
• PubChem CID: 14880971

CALCULATED PROPERTIES

• Acid pKa: 4.8086457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.785355
• LogD (pH = 7.4): 1.0114712
• Log P: 3.556539
• Molar Refractivity: 56.1833 cm^3
• Polarizability: 21.805058 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M320580

Analogue of Ibuprofen and Flurbiprofen (F598700).