tert-butyl 2-hydroxyacetate

• ChemBase ID: 271234
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(OC(C)(C)C)CO
• Canonical SMILES: OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C6H12O3/c1-6(2,3)9-5(8)4-7/h7H,4H2,1-3H3
• InChIKey: WINGEFIITRDOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-hydroxyacetate
• IUPAC Traditional name: tert-butyl 2-hydroxyacetate
• Synonyms: tert-butyl 2-hydroxyacetate

Database IDs

• CAS Number: 50595-15-8
• MDL Number: MFCD03452739
• PubChem SID: 164327144
• PubChem CID: 11815394

CALCULATED PROPERTIES

• Acid pKa: 13.126071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15925993
• LogD (pH = 7.4): 0.15925913
• Log P: 0.15925995
• Molar Refractivity: 32.9206 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

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%; 95+%