4-nonylbenzoic acid

• ChemBase ID: 797134
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: c1(C(=O)O)ccc(cc1)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13H,2-9H2,1H3,(H,17,18)
• InChIKey: FLRVNGMVEBEPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nonylbenzoic acid
• IUPAC Traditional name: 4-nonylbenzoic acid
• Synonyms: 4-Nonylbenzoic acid

Database IDs

• CAS Number: 38289-46-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4236765
• LogD (pH = 7.4): 2.6977675
• Log P: 5.7007995
• Molar Refractivity: 75.1634 cm^3
• Polarizability: 29.154661 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 4.244013

PROPERTIES

Product Information

• Purity: 97%