2,3-dihydroxypropyl acetate

• ChemBase ID: 102623
• Molecular Formular: C5H10O4
• Molecular Mass: 134.1305
• Monoisotopic Mass: 134.0579088
• SMILES: CC(=O)OCC(O)CO
• Canonical SMILES: CC(=O)OCC(CO)O
• InChI: InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3
• InChIKey: KMZHZAAOEWVPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl acetate
• IUPAC Traditional name: acetin
• Synonyms: Glycerol monoacetate; MONOACETIN; Glycerol monoacetate, tech., mixture of isomers, cont. varying amounts of diacetate; 单乙酸甘油酯, tech., 异构体混合物, 含有不同数量的二醋酸盐

Database IDs

• CAS Number: 26446-35-5
• EC Number: 247-704-6
• MDL Number: MFCD00036185
• Merck Index: 146242
• PubChem SID: 162091259
• PubChem CID: 33510

CALCULATED PROPERTIES

• Acid pKa: 13.619259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3978887
• LogD (pH = 7.4): -1.3978889
• Log P: -1.3978887
• Molar Refractivity: 29.6676 cm^3
• Polarizability: 12.086805 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: > 260°C; 258°C
• Flash Point: 145°C(293°F); 148.8°C
• Density: 1.208 g/ml; 1.21
• Refractive Index: 1.4500
• Vapor Pressure: 3 mm Hg at 130 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: AK3595000
• TSCA Listed: 是