4-(2-methylphenoxy)butanoic acid

• ChemBase ID: 253776
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(O)CCCOc1c(C)cccc1
• Canonical SMILES: OC(=O)CCCOc1ccccc1C
• InChI: InChI=1S/C11H14O3/c1-9-5-2-3-6-10(9)14-8-4-7-11(12)13/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
• InChIKey: VIRHHSGEXXURMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(2-methylphenoxy)butanoic acid
• Synonyms: 4-(2-methylphenoxy)butanoic acid

Database IDs

• CAS Number: 24331-07-5
• MDL Number: MFCD02333374
• PubChem SID: 164309686
• PubChem CID: 1622619

CALCULATED PROPERTIES

• Acid pKa: 4.4945865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2876337
• LogD (pH = 7.4): -0.4807007
• Log P: 2.3326533
• Molar Refractivity: 53.1014 cm^3
• Polarizability: 20.652563 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%