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

• ChemBase ID: 21684
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(OCC(=O)O)cccc1)C(CC)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-3-9(2)10-6-4-5-7-11(10)15-8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
• InChIKey: JHXIYIRARDDHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76343-98-1
• MDL Number: MFCD00268165
• PubChem SID: 160984991
• PubChem CID: 3365714

CALCULATED PROPERTIES

• Acid pKa: 4.126537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5946937
• LogD (pH = 7.4): -0.09893454
• Log P: 2.9831357
• Molar Refractivity: 57.3976 cm^3
• Polarizability: 22.48834 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%