4-(4-methylphenoxy)butanoic acid

• ChemBase ID: 230816
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(O)CCCOc1ccc(cc1)C
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)C
• InChI: InChI=1S/C11H14O3/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: UQLYOAIYJDZSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-methylphenoxy)butanoic acid
• Synonyms: 4-p-Tolyloxy-butyric acid

Database IDs

• CAS Number: 22180-02-5
• MDL Number: MFCD01098173
• PubChem SID: 164286726
• PubChem CID: 248962

CALCULATED PROPERTIES

• Acid pKa: 4.2183614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0313296
• LogD (pH = 7.4): -0.68822604
• Log P: 2.3326533
• Molar Refractivity: 53.1014 cm^3
• Polarizability: 20.651094 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%