2-[4-(butan-2-yl)phenoxy]acetic acid

• ChemBase ID: 21695
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(COc1ccc(cc1)C(CC)C)O
• Canonical SMILES: CCC(c1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-3-9(2)10-4-6-11(7-5-10)15-8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
• InChIKey: AMFQZVLREQJRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: P-sec-butylphenoxyacetic acid
• Synonyms: 2-[4-(sec-Butyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD02631950
• PubChem SID: 160985002
• PubChem CID: 2913835

CALCULATED PROPERTIES

• Acid pKa: 3.8691921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3477329
• LogD (pH = 7.4): -0.24609949
• Log P: 2.9831357
• Molar Refractivity: 57.3976 cm^3
• Polarizability: 22.486822 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false