2-(4-methylphenoxy)butanoic acid

• ChemBase ID: 17835
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(Oc1ccc(cc1)C)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1)C
• InChI: InChI=1S/C11H14O3/c1-3-10(11(12)13)14-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)
• InChIKey: NDJKTFBUSVQYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)butanoic acid
• IUPAC Traditional name: 2-(4-methylphenoxy)butanoic acid
• Synonyms: 2-p-Tolyloxy-butyric acid

Database IDs

• CAS Number: 143094-64-8
• MDL Number: MFCD03422244
• PubChem SID: 160981142
• PubChem CID: 3429311

CALCULATED PROPERTIES

• Acid pKa: 4.0017924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3905048
• LogD (pH = 7.4): -0.25977516
• Log P: 2.8982658
• Molar Refractivity: 52.6649 cm^3
• Polarizability: 20.650446 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false