3-(4-ethylphenyl)butanoic acid

• ChemBase ID: 277259
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(CC(c1ccc(cc1)CC)C)O
• Canonical SMILES: CCc1ccc(cc1)C(CC(=O)O)C
• InChI: InChI=1S/C12H16O2/c1-3-10-4-6-11(7-5-10)9(2)8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
• InChIKey: FJDYPWACWUQHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)butanoic acid
• IUPAC Traditional name: 3-(4-ethylphenyl)butanoic acid
• Synonyms: 3-(4-ethylphenyl)butanoic acid

Database IDs

• MDL Number: MFCD08282288
• PubChem SID: 164333169
• PubChem CID: 19913191

CALCULATED PROPERTIES

• Acid pKa: 4.9343853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6309812
• LogD (pH = 7.4): 0.869434
• Log P: 3.300572
• Molar Refractivity: 56.1574 cm^3
• Polarizability: 21.80659 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%