ethyl 3-hydroxy-2,2-dimethylbutanoate

• ChemBase ID: 170477
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CC(C(C(=O)OCC)(C)C)O
• Canonical SMILES: CCOC(=O)C(C(O)C)(C)C
• InChI: InChI=1S/C8H16O3/c1-5-11-7(10)8(3,4)6(2)9/h6,9H,5H2,1-4H3
• InChIKey: DPZVLAWBYJYWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-2,2-dimethylbutanoate
• IUPAC Traditional name: ethyl 3-hydroxy-2,2-dimethylbutanoate
• Synonyms: 3-Hydroxy-2,2-dimethyl-butanoic Acid Methyl Ester; 3-Hydroxy-2,2-dimethylbutyric Acid Ethyl Ester

Database IDs

• CAS Number: 69737-23-1
• PubChem SID: 164226387
• PubChem CID: 344889

CALCULATED PROPERTIES

• Acid pKa: 14.739317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2146966
• LogD (pH = 7.4): 1.2146965
• Log P: 1.2146966
• Molar Refractivity: 42.0573 cm^3
• Polarizability: 16.871761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator