3-(4-tert-butylphenoxy)propanoic acid

• ChemBase ID: 113681
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(CCOc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O3/c1-13(2,3)10-4-6-11(7-5-10)16-9-8-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
• InChIKey: MFWXGILWCBBIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-tert-butylphenoxy)propanoic acid
• Synonyms: 3-(4-tert-Butylphenoxy)propanoic acid; 3-(4-tert-Butyl-phenoxy)-propionic acid

Database IDs

• CAS Number: 23067-72-3
• MDL Number: MFCD03147408
• PubChem SID: 162098990
• PubChem CID: 2133915

CALCULATED PROPERTIES

• Acid pKa: 3.891694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4619247
• LogD (pH = 7.4): -0.14223579
• Log P: 3.0756269
• Molar Refractivity: 61.9711 cm^3
• Polarizability: 24.325832 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Partition Coefficient: 2.954
• Hydrophobicity(logP): 3.436

Product Information

• Purity: 95%; 95+%