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

• ChemBase ID: 21507
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1(OC(C(=O)O)CC)c(C(CC)C)cccc1
• Canonical SMILES: CCC(C(=O)O)Oc1ccccc1C(CC)C
• InChI: InChI=1S/C14H20O3/c1-4-10(3)11-8-6-7-9-13(11)17-12(5-2)14(15)16/h6-10,12H,4-5H2,1-3H3,(H,15,16)
• InChIKey: XAMHWZJEVYGSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-89-0
• MDL Number: MFCD08752996
• PubChem SID: 160984814
• PubChem CID: 16641304

CALCULATED PROPERTIES

• Acid pKa: 4.200368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.756085
• LogD (pH = 7.4): 1.0412161
• Log P: 4.0744224
• Molar Refractivity: 66.4155 cm^3
• Polarizability: 26.167555 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false