4-hydroxy-4-(4-methoxyphenyl)butanoic acid

• ChemBase ID: 17681
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(C(CCC(=O)O)O)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(CCC(=O)O)O
• InChI: InChI=1S/C11H14O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5,10,12H,6-7H2,1H3,(H,13,14)
• InChIKey: SRVHFMOPFVVMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(4-methoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-hydroxy-4-(4-methoxyphenyl)butanoic acid
• Synonyms: 4-Hydroxy-4-(4-methoxy-phenyl)-butyric acid; 4-hydroxy-4-(4-methoxyphenyl)butanoic acid

Database IDs

• MDL Number: MFCD03414285
• PubChem SID: 160980988
• PubChem CID: 4193826

CALCULATED PROPERTIES

• Molar Refractivity: 54.5463 cm^3
• Polarizability: 21.368792 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9549994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44108203
• LogD (pH = 7.4): -2.0726604
• Log P: 1.1116492

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.926

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%