2-(4-ethylphenoxy)butanoic acid

• ChemBase ID: 25697
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(C(Oc1ccc(cc1)CC)CC)O
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)O)CC
• InChI: InChI=1S/C12H16O3/c1-3-9-5-7-10(8-6-9)15-11(4-2)12(13)14/h5-8,11H,3-4H2,1-2H3,(H,13,14)
• InChIKey: PUJPCPDJWKSSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxy)butanoic acid
• IUPAC Traditional name: 2-(4-ethylphenoxy)butanoic acid
• Synonyms: 2-(4-Ethylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422248
• PubChem SID: 160989004
• PubChem CID: 19619676

CALCULATED PROPERTIES

• Acid pKa: 4.067645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8981797
• LogD (pH = 7.4): 0.22383948
• Log P: 3.3428345
• Molar Refractivity: 57.2659 cm^3
• Polarizability: 22.487625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false