4-(4-methoxyphenoxy)butanoic acid

• ChemBase ID: 24810
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(O)CCCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-14-9-4-6-10(7-5-9)15-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: WUHMCXAVTAKIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-methoxyphenoxy)butanoic acid
• Synonyms: 4-(4-Methoxyphenoxy)butanoic acid

Database IDs

• CAS Number: 55579-99-2
• MDL Number: MFCD01910626
• PubChem SID: 160988117
• PubChem CID: 249649

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.864238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.021378519
• LogD (pH = 7.4): -1.5701393
• Log P: 1.6615605
• Molar Refractivity: 54.5234 cm^3
• Polarizability: 21.42854 Å^3
• Polar Surface Area: 55.76 Å^2

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.127

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%