3-butoxy-4-methoxybenzoic acid

• ChemBase ID: 77586
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: OC(=O)c1cc(c(cc1)OC)OCCCC
• Canonical SMILES: COc1ccc(cc1OCCCC)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: MVXLURPNIOZKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-4-methoxybenzoic acid
• IUPAC Traditional name: 3-butoxy-4-methoxybenzoic acid
• Synonyms: 3-Butoxy-4-methoxybenzoic acid

Database IDs

• CAS Number: 66924-20-7
• MDL Number: MFCD00831065
• PubChem SID: 162042458
• PubChem CID: 2735652

CALCULATED PROPERTIES

• Acid pKa: 4.141851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2655205
• LogD (pH = 7.4): -0.43278086
• Log P: 2.6393852
• Molar Refractivity: 60.1142 cm^3
• Polarizability: 23.235092 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%