4-(3-methylphenoxy)butanoic acid

• ChemBase ID: 230832
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(O)CCCOc1cc(ccc1)C
• Canonical SMILES: OC(=O)CCCOc1cccc(c1)C
• InChI: InChI=1S/C11H14O3/c1-9-4-2-5-10(8-9)14-7-3-6-11(12)13/h2,4-5,8H,3,6-7H2,1H3,(H,12,13)
• InChIKey: DAEUMJMOLYOQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(3-methylphenoxy)butanoic acid
• Synonyms: 4-m-Tolyloxy-butyric acid

Database IDs

• CAS Number: 22180-01-4
• MDL Number: MFCD02333392
• PubChem SID: 164286742
• PubChem CID: 1622624

CALCULATED PROPERTIES

• Acid pKa: 4.4829082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2770277
• LogD (pH = 7.4): -0.4900976
• Log P: 2.3326533
• Molar Refractivity: 53.1014 cm^3
• Polarizability: 20.651745 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%