2-(3-tert-butylphenoxy)propanoic acid

• ChemBase ID: 259922
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(=O)(C(Oc1cc(C(C)(C)C)ccc1)C)O
• Canonical SMILES: OC(=O)C(Oc1cccc(c1)C(C)(C)C)C
• InChI: InChI=1S/C13H18O3/c1-9(12(14)15)16-11-7-5-6-10(8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)
• InChIKey: KANKFINQYMYIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-tert-butylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(3-tert-butylphenoxy)propanoic acid
• Synonyms: 2-(3-tert-butylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD08443450
• PubChem SID: 164315832
• PubChem CID: 16770162

CALCULATED PROPERTIES

• Acid pKa: 4.1266403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0190349
• LogD (pH = 7.4): 0.3253746
• Log P: 3.4073784
• Molar Refractivity: 61.7656 cm^3
• Polarizability: 24.325834 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.705

Product Information

• Purity: 95%