3-[4-(propan-2-yl)phenoxy]propanoic acid

• ChemBase ID: 262735
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(CCOc1ccc(cc1)C(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)OCCC(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-9(2)10-3-5-11(6-4-10)15-8-7-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: LGUAUHTVKKNVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 3-(4-isopropylphenoxy)propanoic acid
• Synonyms: 3-[4-(propan-2-yl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD09049892
• PubChem SID: 164318645
• PubChem CID: 16777434

CALCULATED PROPERTIES

• Acid pKa: 4.0232673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2884233
• LogD (pH = 7.4): -0.3699929
• Log P: 2.7755797
• Molar Refractivity: 57.496 cm^3
• Polarizability: 22.487446 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.037

Product Information

• Purity: 95%