4-(2-methylpropoxy)benzoic acid

• ChemBase ID: 11511
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(OCC(C)C)cc1)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: WTIHDAFXKHTFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 4-(2-methylpropoxy)benzoic acid
• Synonyms: 4-Isobutoxybenzoic acid; 4-Isobutoxy-benzoic acid

Database IDs

• CAS Number: 30762-00-6
• MDL Number: MFCD01993659
• PubChem SID: 160974818
• PubChem CID: 460689

CALCULATED PROPERTIES

• Acid pKa: 4.362134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5508349
• LogD (pH = 7.4): -0.19943948
• Log P: 2.7174606
• Molar Refractivity: 53.5216 cm^3
• Polarizability: 20.697556 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Partition Coefficient: 2.852
• Hydrophobicity(logP): 3.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%