2-(3-methylphenoxy)butanoic acid

• ChemBase ID: 21734
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(Oc1cc(ccc1)C)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1cccc(c1)C
• InChI: InChI=1S/C11H14O3/c1-3-10(11(12)13)14-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,12,13)
• InChIKey: IGGVSFFAZIAGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)butanoic acid
• IUPAC Traditional name: 2-(3-methylphenoxy)butanoic acid
• Synonyms: 2-(3-Methylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422243
• PubChem SID: 160985041
• PubChem CID: 4778922

CALCULATED PROPERTIES

• Acid pKa: 4.0108643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3992119
• LogD (pH = 7.4): -0.2545395
• Log P: 2.8982658
• Molar Refractivity: 52.6649 cm^3
• Polarizability: 20.651083 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.687

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%