4-methoxy-3-methylbutanoic acid

• ChemBase ID: 237145
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(CC(COC)C)O
• Canonical SMILES: COCC(CC(=O)O)C
• InChI: InChI=1S/C6H12O3/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: IQJOSTZQDFYIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylbutanoic acid
• IUPAC Traditional name: 4-methoxy-3-methylbutanoic acid
• Synonyms: 4-methoxy-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD16787591
• PubChem SID: 164293055
• PubChem CID: 17786914

CALCULATED PROPERTIES

• Acid pKa: 4.7052503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36538523
• LogD (pH = 7.4): -2.1431434
• Log P: 0.4931795
• Molar Refractivity: 33.0231 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.57

Product Information

• Purity: 95%