ethyl 2-hydroxy-2-methylbutanoate

• ChemBase ID: 276418
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(C(O)(CC)C)OCC
• Canonical SMILES: CCOC(=O)C(CC)(O)C
• InChI: InChI=1S/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3
• InChIKey: KIYWRWLZHQZKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-methylbutanoate
• IUPAC Traditional name: ethyl 2-hydroxy-2-methylbutanoate
• Synonyms: ethyl 2-hydroxy-2-methylbutanoate

Database IDs

• MDL Number: MFCD00040217
• PubChem SID: 164332328
• PubChem CID: 101536

CALCULATED PROPERTIES

• Acid pKa: 12.598234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98616076
• LogD (pH = 7.4): 0.986158
• Log P: 0.98616076
• Molar Refractivity: 37.5948 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%