4-(2,4-dimethylphenoxy)butanoic acid

• ChemBase ID: 31512
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)C)OCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1C)C
• InChI: InChI=1S/C12H16O3/c1-9-5-6-11(10(2)8-9)15-7-3-4-12(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: OLCDCKDJWZYWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenoxy)butanoic acid
• IUPAC Traditional name: 4-(2,4-dimethylphenoxy)butanoic acid
• Synonyms: 4-(2,4-dimethylphenoxy)butanoic acid; 4-(2,4-Dimethyl-phenoxy)-butyric acid

Database IDs

• MDL Number: MFCD03268146
• PubChem SID: 160994819
• PubChem CID: 1622511

CALCULATED PROPERTIES

• Acid pKa: 4.3591633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6766913
• LogD (pH = 7.4): -0.07306734
• Log P: 2.8460746
• Molar Refractivity: 58.1426 cm^3
• Polarizability: 22.41389 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%