1,3-bis(acetyloxy)propan-2-yl acetate

• ChemBase ID: 102801
• Molecular Formular: C9H14O6
• Molecular Mass: 218.20386
• Monoisotopic Mass: 218.07903817
• SMILES: CC(=O)OCC(COC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC(COC(=O)C)COC(=O)C
• InChI: InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
• InChIKey: URAYPUMNDPQOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(acetyloxy)propan-2-yl acetate
• IUPAC Traditional name: triacetin
• Synonyms: Glyceryl triacetate; Glyceryl triacetate; 1,2,3-Triacetoxypropane; 1,2,3-Triacetylglycerol; Glycerol triacetate; TRIACETIN; Glycerol triacetate; Triacetin; Triacetin; 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate; 三醋精; 甘油三乙酸酯; 甘油三醋酸酯; 三醋酸甘油酯; 三乙酸甘油酯; 三醋酸甘油酯; 三醋精

Database IDs

• CAS Number: 102-76-1
• EC Number: 203-051-9
• MDL Number: MFCD00008716
• Beilstein Number: 1792353
• PubChem SID: 162090285
• PubChem CID: 5541
• CHEMBL: 1489254
• Chemspider ID: 13835706
• FEMA ID: 2007
• KEGG ID: D00384
• Unique Ingredient Identifier: XHX3C3X673
• Wikipedia Title: Triacetin

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5156378
• LogD (pH = 7.4): -0.5156378
• Log P: -0.5156378
• Molar Refractivity: 47.9706 cm^3
• Polarizability: 19.799223 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 70g/L (25 °C) in water
• Melting Point: +3 °C; 2-4°C; 3 - 5°C; 3 °C(lit.); -78 °C
• Boiling Point: 257-259°C; 258 - 259 °C at 1013 hPa; 258 °C(lit.); 258-260 °C(lit.); 258–260 °C
• Flash Point: 138 °C (closed cup); 138 °C; 149°C(300°F); 280.4 °F
• Auto Ignition Point: 432 °C; 809 °F
• Density: 1.155; 1.1562 g/cm^3; 1.158 g/mL at 20 °C; 1.159 g/cm^3 at 20 °C; 1.16 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431; n25/D 1.429-1.431(lit.)
• Vapor Pressure: < .01 hPa at 20 °C
• Vapor Density: 7.52 (vs air)
• Hydrophobicity(logP): 0.666

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AK3675000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: R:36
• Safety Statements: S:26
• TSCA Listed: 是
• Explode Limits: 1.05 %, 189 °F; 7.73 %, 215 °F
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (175.300); FDA 21 CFR (175.320); FDA 21 CFR (181.27); FDA 21 CFR (184.1901)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.5%; ≥99%; ≥99.0% (GC); ≥99.5%; 95%; 99%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: (CH3COOCH2)2CHOCOCH3

DETAILS

MP Biomedicals - 02103098

Purity: 99%
1 ml = approx. 1.16 g

Sigma Aldrich - T5376

包装
1 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - 525073

Application
Plasticizer.
Packaging
1, 4 L in poly bottle
20 L in poly drum

Sigma Aldrich - W200700

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