4-methoxy-2-methylbutanoic acid

• ChemBase ID: 279410
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(C(CCOC)C)O
• Canonical SMILES: CC(C(=O)O)CCOC
• InChI: InChI=1S/C6H12O3/c1-5(6(7)8)3-4-9-2/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: AJZOYSGAEPJFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylbutanoic acid
• IUPAC Traditional name: 4-methoxy-2-methylbutanoic acid
• Synonyms: 4-methoxy-2-methylbutanoic acid

Database IDs

• MDL Number: MFCD12794498
• PubChem SID: 164335320
• PubChem CID: 14559137

CALCULATED PROPERTIES

• Acid pKa: 4.664212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2228833
• LogD (pH = 7.4): -2.0006301
• Log P: 0.67119294
• Molar Refractivity: 33.126 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): 0.48

Product Information

• Purity: 95%