Sucrose, diacetate hexaisobutyrate

Base Information

• Chemical Name: Sucrose, diacetate hexaisobutyrate
• CAS No.: 27216-37-1
• Deprecated CAS: 1338-47-2,27216-37-1,1616618-14-4
• Molecular Formula: C40H62O19
• Molecular Weight: 846.91
• Hs Code.: 29400090
• European Community (EC) Number: 204-771-6
• UNII: H5KI1C3YTV
• Wikidata: Q410537
• RXCUI: 1363646
• Metabolomics Workbench ID: 47627
• Mol file: 27216-37-1.mol

Synonyms:sucrose acetate isobutyrate

Chemical Property of Sucrose, diacetate hexaisobutyrate

Chemical Property:

• Vapor Pressure: 40 mm Hg ( 20 °C)
• Melting Point: -83 °C
• Refractive Index: n20/D 1.457(lit.)
• Boiling Point: 758.6 °C at 760 mmHg
• Flash Point: 296.6 °C
• PSA: 201.67000
• Density: 1.22 g/cm³
• LogP: -3.61790
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 27
• Exact Mass: 846.38852974
• Heavy Atom Count: 59
• Complexity: 1500

Purity/Quality:

99.9% ^*data from raw suppliers

Sucrose Diacetate Hexaisobutyrate United States Pharmacopeia (USP) Reference Standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38-68/20/21/22
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• Isomeric SMILES: CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C