ethyl (3R)-3-hydroxybutanoate

• ChemBase ID: 797398
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(C[C@@H](C)O)OCC
• Canonical SMILES: CCOC(=O)C[C@H](O)C
• InChI: InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1
• InChIKey: OMSUIQOIVADKIM-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-3-hydroxybutanoate
• IUPAC Traditional name: ethyl (R)-3-hydroxybutanoate
• Synonyms: Ethyl (R)-3-hydroxybutyrate

Database IDs

• CAS Number: 24915-95-5

CALCULATED PROPERTIES

• Acid pKa: 15.407232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11569601
• LogD (pH = 7.4): 0.115696006
• Log P: 0.11569601
• Molar Refractivity: 32.9818 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%