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

• ChemBase ID: 21891
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(OC(C(=O)O)C)c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OC(C(=O)O)C)C
• InChI: InChI=1S/C13H18O3/c1-4-9(2)11-7-5-6-8-12(11)16-10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15)
• InChIKey: RVCUDPXOVJSAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887029-70-1
• MDL Number: MFCD08559345
• PubChem SID: 160985198
• PubChem CID: 16641312

CALCULATED PROPERTIES

• Acid pKa: 4.145759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1817527
• LogD (pH = 7.4): 0.4822811
• Log P: 3.5519
• Molar Refractivity: 61.8915 cm^3
• Polarizability: 24.327387 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