4-(butan-2-yloxy)benzoic acid

• ChemBase ID: 21886
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(OC(CC)C)cc1)O
• Canonical SMILES: CCC(Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: LCMFDJQAHNDLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)benzoic acid
• IUPAC Traditional name: 4-(sec-butoxy)benzoic acid
• Synonyms: 4-(butan-2-yloxy)benzoic acid; 4-(sec-Butoxy)benzoic acid

Database IDs

• MDL Number: MFCD01333527
• PubChem SID: 160985193
• PubChem CID: 5132695

CALCULATED PROPERTIES

• Acid pKa: 4.3587017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5992507
• LogD (pH = 7.4): -0.15042724
• Log P: 2.7690628
• Molar Refractivity: 53.4688 cm^3
• Polarizability: 20.697414 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.391

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds