4-butoxy-3-methoxybenzoic acid

• ChemBase ID: 37202
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1cc(cc(c1OCCCC)OC)C(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-3-4-7-16-10-6-5-9(12(13)14)8-11(10)15-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: WCFJMRPLUAGPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3535-34-0
• MDL Number: MFCD03949026
• PubChem SID: 161000509
• PubChem CID: 2227980

CALCULATED PROPERTIES

• Acid pKa: 4.1386743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2624981
• LogD (pH = 7.4): -0.4348454
• Log P: 2.6393852
• Molar Refractivity: 60.1142 cm^3
• Polarizability: 23.235096 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.252

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%