4-(4-acetylphenoxy)butanoic acid

• ChemBase ID: 228409
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(O)CCCOc1ccc(C(=O)C)cc1
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H14O4/c1-9(13)10-4-6-11(7-5-10)16-8-2-3-12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
• InChIKey: FNHIEZKOCYDCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-acetylphenoxy)butanoic acid
• Synonyms: 4-(4-Acetyl-phenoxy)-butyric acid

Database IDs

• CAS Number: 65623-82-7
• MDL Number: MFCD03658048
• PubChem SID: 164284319
• PubChem CID: 2339350

CALCULATED PROPERTIES

• Acid pKa: 3.9361858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19395763
• LogD (pH = 7.4): -1.8176414
• Log P: 1.3768793
• Molar Refractivity: 58.463 cm^3
• Polarizability: 22.644665 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%