5-(3-methylphenoxy)pentanoic acid

• ChemBase ID: 263637
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(O)CCCCOc1cc(ccc1)C
• Canonical SMILES: OC(=O)CCCCOc1cccc(c1)C
• InChI: InChI=1S/C12H16O3/c1-10-5-4-6-11(9-10)15-8-3-2-7-12(13)14/h4-6,9H,2-3,7-8H2,1H3,(H,13,14)
• InChIKey: APBTWFGXWDJBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenoxy)pentanoic acid
• IUPAC Traditional name: 5-(3-methylphenoxy)pentanoic acid
• Synonyms: 5-(3-methylphenoxy)pentanoic acid

Database IDs

• MDL Number: MFCD11192940
• PubChem SID: 164319547
• PubChem CID: 28971662

CALCULATED PROPERTIES

• Acid pKa: 4.242688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4988503
• LogD (pH = 7.4): -0.22673987
• Log P: 2.777222
• Molar Refractivity: 57.7024 cm^3
• Polarizability: 22.489748 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%