3,4-dibutoxybenzoic acid

• ChemBase ID: 255940
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: C(=O)(c1cc(c(cc1)OCCCC)OCCCC)O
• Canonical SMILES: CCCCOc1cc(ccc1OCCCC)C(=O)O
• InChI: InChI=1S/C15H22O4/c1-3-5-9-18-13-8-7-12(15(16)17)11-14(13)19-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17)
• InChIKey: NKULZYZHHWIWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibutoxybenzoic acid
• IUPAC Traditional name: 3,4-dibutoxybenzoic acid
• Synonyms: 3,4-dibutoxybenzoic acid

Database IDs

• MDL Number: MFCD01462074
• PubChem SID: 164311850
• PubChem CID: 4654226

CALCULATED PROPERTIES

• Acid pKa: 4.1378617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.585624
• LogD (pH = 7.4): 0.88852644
• Log P: 3.9632843
• Molar Refractivity: 73.9878 cm^3
• Polarizability: 28.7433 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 4.839

Product Information

• Purity: 95%