propyl (2S)-2-hydroxypropanoate

• ChemBase ID: 293163
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C[C@H](O)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)[C@@H](O)C
• InChI: InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
• InChIKey: ILVGAIQLOCKNQA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (2S)-2-hydroxypropanoate
• IUPAC Traditional name: propyl (2S)-2-hydroxypropanoate
• Synonyms: (S)-Propyl 2-hydroxypropanoate

Database IDs

• CAS Number: 53651-69-7
• MDL Number: MFCD06658964
• PubChem SID: 180678694
• PubChem CID: 2734942

CALCULATED PROPERTIES

• Acid pKa: 12.999433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55339485
• LogD (pH = 7.4): 0.5533938
• Log P: 0.5533949
• Molar Refractivity: 32.8815 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: 95+%