methyl (3R)-3-hydroxybutanoate

• ChemBase ID: 797360
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(=O)(C[C@@H](C)O)OC
• Canonical SMILES: COC(=O)C[C@H](O)C
• InChI: InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1
• InChIKey: LDLDJEAVRNAEBW-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-hydroxybutanoate
• IUPAC Traditional name: methyl-(R)-3-hydroxybutyrate
• Synonyms: Methyl (R)-(-)-3-hydroxybutyrate; Methyl (R)-(-)-3-hydroxybutyrate

Database IDs

• CAS Number: 3976-69-0

CALCULATED PROPERTIES

• Acid pKa: 15.407248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24111195
• LogD (pH = 7.4): -0.24111195
• Log P: -0.24111195
• Molar Refractivity: 28.2332 cm^3
• Polarizability: 11.390625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%