tert-butyl (2R)-2-hydroxy-3-methylbutanoate

• ChemBase ID: 797609
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: C(=O)([C@@H](C(C)C)O)OC(C)(C)C
• Canonical SMILES: CC([C@H](C(=O)OC(C)(C)C)O)C
• InChI: InChI=1S/C9H18O3/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7,10H,1-5H3/t7-/m1/s1
• InChIKey: XQTIFSCLEWPKCF-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-hydroxy-3-methylbutanoate
• IUPAC Traditional name: tert-butyl (2R)-2-hydroxy-3-methylbutanoate
• Synonyms: (R)-tert-Butyl 2-hydroxy-3-Methylbutanoate

Database IDs

• CAS Number: 4216-96-0

CALCULATED PROPERTIES

• Acid pKa: 12.488493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6155194
• LogD (pH = 7.4): 1.6155158
• Log P: 1.6155194
• Molar Refractivity: 46.4101 cm^3
• Polarizability: 18.705473 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%