2-(3,4-dimethoxyphenyl)butanoic acid

• ChemBase ID: 44785
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(cc(c(cc1)OC)OC)C(C(=O)O)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-4-9(12(13)14)8-5-6-10(15-2)11(7-8)16-3/h5-7,9H,4H2,1-3H3,(H,13,14)
• InChIKey: ACKKUPHTDWMADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)butanoic acid
• Synonyms: 2-(3,4-Dimethoxyphenyl)butanoic acid

Database IDs

• CAS Number: 138505-15-4
• MDL Number: MFCD06408037
• PubChem SID: 162049548
• PubChem CID: 11841918

CALCULATED PROPERTIES

• Acid pKa: 4.0152345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7883455
• LogD (pH = 7.4): -0.8670602
• Log P: 2.2832065
• Molar Refractivity: 59.4675 cm^3
• Polarizability: 23.259787 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%