ethyl (2R)-2-hydroxy-3-methylbutanoate

• ChemBase ID: 797651
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)([C@@H](C(C)C)O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](C(C)C)O
• InChI: InChI=1S/C7H14O3/c1-4-10-7(9)6(8)5(2)3/h5-6,8H,4H2,1-3H3/t6-/m1/s1
• InChIKey: IZRVEUZYBVGCFC-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-hydroxy-3-methylbutanoate
• IUPAC Traditional name: ethyl (2R)-2-hydroxy-3-methylbutanoate
• Synonyms: (R)-Ethyl 2-hydroxy-3-Methylbutanoate

Database IDs

• CAS Number: 129025-85-0

CALCULATED PROPERTIES

• Acid pKa: 12.490734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9183677
• LogD (pH = 7.4): 0.91836417
• Log P: 0.91836774
• Molar Refractivity: 37.3531 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%