2-(3-methoxyphenoxy)butanoic acid

• ChemBase ID: 16465
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(OC(C(=O)O)CC)cc(ccc1)OC
• Canonical SMILES: CCC(C(=O)O)Oc1cccc(c1)OC
• InChI: InChI=1S/C11H14O4/c1-3-10(11(12)13)15-9-6-4-5-8(7-9)14-2/h4-7,10H,3H2,1-2H3,(H,12,13)
• InChIKey: HIZFZJGUWJWWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxy)butanoic acid
• IUPAC Traditional name: 2-(3-methoxyphenoxy)butanoic acid
• Synonyms: 2-(3-Methoxy-phenoxy)-butyric acid

Database IDs

• MDL Number: MFCD02295739
• PubChem SID: 160979772
• PubChem CID: 3126946

CALCULATED PROPERTIES

• Acid pKa: 3.5974646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32936966
• LogD (pH = 7.4): -1.1167494
• Log P: 2.2271733
• Molar Refractivity: 54.0869 cm^3
• Polarizability: 21.42879 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false