3-methoxy-4-(2-methylpropoxy)benzoic acid

• ChemBase ID: 37203
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1cc(cc(c1OCC(C)C)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-8(2)7-16-10-5-4-9(12(13)14)6-11(10)15-3/h4-6,8H,7H2,1-3H3,(H,13,14)
• InChIKey: SBHFJHQPZDLFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-(2-methylpropoxy)benzoic acid
• Synonyms: 4-Isobutoxy-3-methoxy-benzoic acid; 4-Isobutoxy-3-methoxybenzoic acid

Database IDs

• CAS Number: 3535-35-1
• MDL Number: MFCD03951031
• PubChem SID: 161000510
• PubChem CID: 1302651

CALCULATED PROPERTIES

• Molar Refractivity: 59.9848 cm^3
• Polarizability: 23.235086 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.138332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1825763
• LogD (pH = 7.4): -0.5146636
• Log P: 2.5597894

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.122

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%