3-(4-ethoxy-3-methoxyphenyl)propanoic acid

• ChemBase ID: 52428
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(CCc1cc(c(cc1)OCC)OC)O
• Canonical SMILES: CCOc1ccc(cc1OC)CCC(=O)O
• InChI: InChI=1S/C12H16O4/c1-3-16-10-6-4-9(5-7-12(13)14)8-11(10)15-2/h4,6,8H,3,5,7H2,1-2H3,(H,13,14)
• InChIKey: BTKVFGHQNRGQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxy-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-ethoxy-3-methoxyphenyl)propanoic acid
• Synonyms: 3-(4-Ethoxy-3-methoxyphenyl)propionic acid

Database IDs

• MDL Number: MFCD06823980
• PubChem SID: 162057191
• PubChem CID: 9149688

CALCULATED PROPERTIES

• Acid pKa: 3.9285438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51883316
• LogD (pH = 7.4): -1.1015824
• Log P: 2.0970283
• Molar Refractivity: 59.6416 cm^3
• Polarizability: 23.261396 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%