2-(4-tert-butylphenoxy)-2-methylpropanoic acid

• ChemBase ID: 18225
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C(C(=O)O)(Oc1ccc(C(C)(C)C)cc1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H20O3/c1-13(2,3)10-6-8-11(9-7-10)17-14(4,5)12(15)16/h6-9H,1-5H3,(H,15,16)
• InChIKey: MINZYOMFMKWNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-tert-Butyl-phenoxy)-2-methyl-propionic acid; 2-(4-tert-butylphenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 76674-58-3
• MDL Number: MFCD00830768
• PubChem SID: 160981532
• PubChem CID: 737160

CALCULATED PROPERTIES

• Acid pKa: 4.131902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4568114
• LogD (pH = 7.4): 0.76153004
• Log P: 3.8401442
• Molar Refractivity: 66.4789 cm^3
• Polarizability: 26.165226 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false