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

• ChemBase ID: 139468
• Molecular Formular: C14H24O10
• Molecular Mass: 352.33436
• Monoisotopic Mass: 352.13694697
• SMILES: CC(=O)OCC(CO)OC(=O)C.CC(=O)OCC(COC(=O)C)O
• Canonical SMILES: OC(COC(=O)C)COC(=O)C.OCC(OC(=O)C)COC(=O)C
• InChI: InChI=1S/2C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9;1-5(9)11-4-7(3-8)12-6(2)10/h7,10H,3-4H2,1-2H3;7-8H,3-4H2,1-2H3
• InChIKey: TWSUHSVPDUPKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-3-hydroxypropan-2-yl acetate 3-(acetyloxy)-2-hydroxypropyl acetate
• IUPAC Traditional name: 1,2,3-propanetriol, diacetate 3-(acetyloxy)-2-hydroxypropyl acetate
• Synonyms: Glycerol diacetate; Diacetin; 甘油二乙酸酯; 二乙酸甘油酯

Database IDs

• CAS Number: 25395-31-7
• EC Number: 246-941-2
• Beilstein Number: 1706903
• PubChem SID: 24901997; 162233716
• PubChem CID: 16211649

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: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.440(lit.)
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 6.1 (vs air)
• Organoleptic: ethereal

Safety Information

• RTECS: AK3325000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Linear Formula: (CH3COOCH2)2CHOH

DETAILS

Sigma Aldrich - W500615

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum