3-(acetyloxy)-2-hydroxypropyl acetate

• ChemBase ID: 302300
• Molecular Formular: C7H12O5
• Molecular Mass: 176.16718
• Monoisotopic Mass: 176.06847348
• SMILES: CC(=O)OCC(COC(=O)C)O
• Canonical SMILES: OC(COC(=O)C)COC(=O)C
• InChI: InChI=1S/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3
• InChIKey: MPPODKLDCLFLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-2-hydroxypropyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-2-hydroxypropyl acetate
• Synonyms: Glycerol diacetate; Diacetin, mixed isomers; 二乙酸甘油酯, 异构体混合物

Database IDs

• CAS Number: 25395-31-7
• EC Number: 246-941-2
• MDL Number: MFCD00008717
• Beilstein Number: 1706903
• Merck Index: 142961

CALCULATED PROPERTIES

• Acid pKa: 13.631251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9567632
• LogD (pH = 7.4): -0.95676345
• 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

Physical Property

• Boiling Point: 250-280°C dec.
• Flash Point: 141°C(285°F)
• Density: 1.190
• Refractive Index: 1.4440

Safety Information

• Storage Warning: Hygroscopic
• RTECS: AK3325000
• TSCA Listed: 是

Product Information

• Purity: tech. ca 50%, remainder triacetin and monoacetin