methyl 3-hydroxy-2-methylbutanoate

• ChemBase ID: 242037
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(C(=O)OC)(C(O)C)C
• Canonical SMILES: COC(=O)C(C(O)C)C
• InChI: InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3
• InChIKey: FFJMPYODEQVBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2-methylbutanoate
• IUPAC Traditional name: methyl 3-hydroxy-2-methylbutanoate
• Synonyms: methyl 3-hydroxy-2-methylbutanoate

Database IDs

• MDL Number: MFCD16749243
• PubChem SID: 164297947
• PubChem CID: 12815182

CALCULATED PROPERTIES

• Acid pKa: 15.027512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30187434
• LogD (pH = 7.4): 0.30187434
• Log P: 0.30187434
• Molar Refractivity: 32.8077 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%