2-(3-tert-butylphenoxy)butanoic acid

• ChemBase ID: 269151
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: C(=O)(C(Oc1cc(C(C)(C)C)ccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C14H20O3/c1-5-12(13(15)16)17-11-8-6-7-10(9-11)14(2,3)4/h6-9,12H,5H2,1-4H3,(H,15,16)
• InChIKey: IOUZSIUXDWNRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12067225
• PubChem SID: 164325061
• PubChem CID: 43808870

CALCULATED PROPERTIES

• Acid pKa: 4.182367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5945132
• LogD (pH = 7.4): 0.88452417
• Log P: 3.929901
• Molar Refractivity: 66.2896 cm^3
• Polarizability: 26.165995 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.014

Product Information

• Purity: 95%