1-(acetyloxy)-3-hydroxypropan-2-yl acetate

• ChemBase ID: 294101
• Molecular Formular: C7H12O5
• Molecular Mass: 176.16718
• Monoisotopic Mass: 176.06847348
• SMILES: OCC(OC(=O)C)COC(=O)C
• Canonical SMILES: OCC(OC(=O)C)COC(=O)C
• InChI: InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3
• InChIKey: UXDDRFCJKNROTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-3-hydroxypropan-2-yl acetate
• IUPAC Traditional name: 1,2,3-propanetriol, diacetate
• Synonyms: 3-Hydroxypropane-1,2-diyl diacetate

Database IDs

• CAS Number: 25395-31-7
• MDL Number: MFCD00008717
• PubChem SID: 180679632
• PubChem CID: 66021

CALCULATED PROPERTIES

• Acid pKa: 14.577799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9567632
• LogD (pH = 7.4): -0.9567632
• Log P: -0.9567632
• Molar Refractivity: 38.8191 cm^3
• Polarizability: 15.942755 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%