ethyl 3-hydroxy-2-methylbutanoate

• ChemBase ID: 170778
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(C(O)C)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(O)C)C
• InChI: InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3
• InChIKey: BZFWGBFTIQSEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-2-methylbutanoate
• IUPAC Traditional name: ethyl 3-hydroxy-2-methylbutanoate
• Synonyms: Ethyl 3-Hydroxy-2-methylbutyrate; 3-Hydroxy-2-methyl-butyric Acid Ethyl Ester; 3-Hydroxy-2-methylbutanoic Acid Ethyl Ester(Mixture of Diastereomers)

Database IDs

• CAS Number: 27372-03-8
• PubChem SID: 164226688
• PubChem CID: 656467

CALCULATED PROPERTIES

• Acid pKa: 15.027496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6586823
• LogD (pH = 7.4): 0.6586823
• Log P: 0.6586823
• Molar Refractivity: 37.5563 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

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil