ethyl 3,3-bis[(2-methylbutan-2-yl)peroxy]butanoate

• ChemBase ID: 137558
• Molecular Formular: C16H32O6
• Molecular Mass: 320.42168
• Monoisotopic Mass: 320.21988874
• SMILES: CCC(C)(C)OOC(C)(CC(=O)OCC)OOC(C)(C)CC
• Canonical SMILES: CCOC(=O)CC(OOC(CC)(C)C)(OOC(CC)(C)C)C
• InChI: InChI=1S/C16H32O6/c1-9-14(4,5)19-21-16(8,12-13(17)18-11-3)22-20-15(6,7)10-2/h9-12H2,1-8H3
• InChIKey: NICWAKGKDIAMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3-bis[(2-methylbutan-2-yl)peroxy]butanoate
• IUPAC Traditional name: ethyl 3,3-bis[(2-methylbutan-2-yl)peroxy]butanoate
• Synonyms: Luperox® 533M75; Ethyl 3,3-bis(tert-amylperoxy)butyrate solution; 3,3-Bis[(1,1-dimethylpropyl)dioxy]butanoic Acid Ethyl Ester; Ethyl 3,3-Bis(tert-amylperoxy)butyrate; Ethyl 3,3-Bis(tert-pentylperoxy)butanoate; Ethyl 3,3-Di-tert-amylperoxybutyrate; Lupersol 533; Lupersol 533M75; Lupersol 533-M75; 3,3-二(叔戊基过氧)丁酸乙酯 溶液

Database IDs

• CAS Number: 67567-23-1
• MDL Number: MFCD01863713
• PubChem SID: 162231820
• PubChem CID: 105436

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3905163
• LogD (pH = 7.4): 4.3905163
• Log P: 4.3905163
• Molar Refractivity: 82.9389 cm^3
• Polarizability: 33.77856 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 115 °F; 46 °C
• Density: 0.894 g/mL at 25 °C
• Refractive Index: n20/D 1.4285

Safety Information

• European Hazard Symbols: Oxidising (O)
• UN Number: 3105
• German water hazard class: 3
• Hazard Class: 5.2
• Risk Statements: 7-10
• Safety Statements: 14.1-3/7-36/37/39
• RID/ADR: UN 3105 5.2

Product Information

• Concentration: 75 wt. % in odorless mineral spirits
• Linear Formula: CH3C[OOC(CH3)2C2H5]2CH2CO2C2H5

DETAILS

Sigma Aldrich - 513601

Application
Polymerization initiator
Legal Information
Product of Arkema Inc.
Luperox is a registered trademark of Arkema Inc.

Toronto Research Chemicals - L474870

Lupersol 533-M75 is an efficient organic tert-amyl peroxide initiator used as a polymerization and crosslinking catalyst.

REFERENCES

• Kirchgessner, RJ. et al.: Mod. Plast., 61, 66 (1984)
• Kamath, V.R. et al.: J. Coat. Technol., 59, 51 (1984)