4-(3-acetylphenoxy)butanoic acid

• ChemBase ID: 265746
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(C(=O)C)cc(OCCCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CCCOc1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H14O4/c1-9(13)10-4-2-5-11(8-10)16-7-3-6-12(14)15/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
• InChIKey: XGZBCEWPYFSMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-acetylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(3-acetylphenoxy)butanoic acid
• Synonyms: 4-(3-acetylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD09817028
• PubChem SID: 164321656
• PubChem CID: 20119753

CALCULATED PROPERTIES

• Acid pKa: 3.7608123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36317235
• LogD (pH = 7.4): -1.9030622
• Log P: 1.3768793
• Molar Refractivity: 58.463 cm^3
• Polarizability: 22.645252 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%