4-(4-tert-butylphenoxy)butanoic acid

• ChemBase ID: 230813
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C(c1ccc(cc1)OCCCC(=O)O)(C)(C)C
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H20O3/c1-14(2,3)11-6-8-12(9-7-11)17-10-4-5-13(15)16/h6-9H,4-5,10H2,1-3H3,(H,15,16)
• InChIKey: SBRAJDSNLRABGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-tert-butylphenoxy)butanoic acid
• Synonyms: 4-(4-tert-Butyl-phenoxy)-butyric acid

Database IDs

• CAS Number: 87411-30-1
• MDL Number: MFCD02730396
• PubChem SID: 164286723
• PubChem CID: 1568414

CALCULATED PROPERTIES

• Acid pKa: 4.1844263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0308528
• LogD (pH = 7.4): 0.32029566
• Log P: 3.364288
• Molar Refractivity: 66.7261 cm^3
• Polarizability: 26.16603 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 3.864

Product Information

• Purity: 95%