3-[4-(propan-2-yloxy)phenyl]propanoic acid

• ChemBase ID: 120004
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(CCc1ccc(OC(C)C)cc1)O
• Canonical SMILES: CC(Oc1ccc(cc1)CCC(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-9(2)15-11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,13,14)
• InChIKey: YMSXOGLLGCFBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)propanoic acid
• Synonyms: 3-(4-isopropoxyphenyl)propanoic acid; 3-[4-(propan-2-yloxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD00749499
• PubChem SID: 162214357
• PubChem CID: 16638922

CALCULATED PROPERTIES

• Acid pKa: 4.0072093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1687132
• LogD (pH = 7.4): -0.48364568
• Log P: 2.6712744
• Molar Refractivity: 57.5972 cm^3
• Polarizability: 22.56297 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%