2-methyl-4-phenoxybutanoic acid

• ChemBase ID: 285107
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(CCOc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)CCOc1ccccc1
• InChI: InChI=1S/C11H14O3/c1-9(11(12)13)7-8-14-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
• InChIKey: OPKOBMICXSNZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenoxybutanoic acid
• IUPAC Traditional name: 2-methyl-4-phenoxybutanoic acid
• Synonyms: 2-methyl-4-phenoxybutanoic acid

Database IDs

• MDL Number: MFCD16073931
• PubChem SID: 180670638
• PubChem CID: 20681279

CALCULATED PROPERTIES

• Acid pKa: 4.398908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2296274
• LogD (pH = 7.4): -0.5266259
• Log P: 2.3622181
• Molar Refractivity: 52.6347 cm^3
• Polarizability: 20.727486 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%