2-(butan-2-yloxy)benzoic acid

• ChemBase ID: 278895
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(C(=O)O)c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-3-8(2)14-10-7-5-4-6-9(10)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: QQBIFTKOEMNXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11168444
• PubChem SID: 164334805
• PubChem CID: 21976235

CALCULATED PROPERTIES

• Acid pKa: 3.7136798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9834724
• LogD (pH = 7.4): -0.53084743
• Log P: 2.7690628
• Molar Refractivity: 53.4688 cm^3
• Polarizability: 20.70015 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%