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

• ChemBase ID: 259902
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(cc(OC(C(=O)O)C)cc1)C)C(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(c(c1)C)C(C)C)C
• InChI: InChI=1S/C13H18O3/c1-8(2)12-6-5-11(7-9(12)3)16-10(4)13(14)15/h5-8,10H,1-4H3,(H,14,15)
• InChIKey: JQOLHHYVSCEUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02283427
• PubChem SID: 164315812
• PubChem CID: 16773164

CALCULATED PROPERTIES

• Molar Refractivity: 62.3317 cm^3
• Polarizability: 24.24962 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.1632257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.267204
• LogD (pH = 7.4): 0.56261474
• Log P: 3.6207526

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%