2-(4-butylphenyl)acetic acid

• ChemBase ID: 245541
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(Cc1ccc(cc1)CCCC)O
• Canonical SMILES: CCCCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H16O2/c1-2-3-4-10-5-7-11(8-6-10)9-12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)
• InChIKey: ROVMLIKBAVUPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butylphenyl)acetic acid
• IUPAC Traditional name: benzeneacetic acid, 4-butyl-
• Synonyms: (4-butylphenyl)acetic acid

Database IDs

• CAS Number: 14377-19-6
• MDL Number: MFCD00982001
• PubChem SID: 164301451
• PubChem CID: 1712193

CALCULATED PROPERTIES

• Acid pKa: 4.5992146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5069468
• LogD (pH = 7.4): 0.73101777
• Log P: 3.4581215
• Molar Refractivity: 56.2098 cm^3
• Polarizability: 21.805489 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.5

Product Information

• Purity: 95%