96251-01-3

Basic information

• Product Name: 1,2-Butanedione, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-3,3-dimethyl-
• CAS NO: 96251-01-3
• Molecular Formula: C20H30O3
• Molecular Weight: 318.456
• Mol File: 96251-01-3.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: 1,2-Butanedione, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-3,3-dimethyl-(CAS DataBase Reference)
• NIST Chemistry Reference: 1,2-Butanedione, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-3,3-dimethyl-(96251-01-3)
• EPA Substance Registry System: 1,2-Butanedione, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-3,3-dimethyl-(96251-01-3)

Safety Data

• Hazardous Substances Data: 96251-01-3(Hazardous Substances Data)

Upstream product

• 36384-88-0 4-<3,3-Dimethyl-butin-(1)-yl>-2,6-di-tert.-butyl-phenol 
• 75-91-2 tert.-butylhydroperoxide 
• 719-22-2 2,6-Di-tert-butyl-1,4-benzoquinone 
• 36384-81-3 3-Hydroxy-6-oxo-1,5-di-tert-butyl-3--cyclohexa-1,4-dien 
• 104480-60-6 (3,3-dimethylbut-1-yn-1-yl)magnesium bromide 

Relevant articles and documents

Co(salen)-catalyzed tert-butyl hydroperoxide oxidation of tert-butylphenols bearing an unsaturated side chain

Co(salen)-catalyzed oxidation of 2,4- and 2,6-di-tert-butylphenols bearing an unsaturated side chain, with tert-butyl hydroperoxide (TBHP) in CH2Cl2 at rt, results predominantly in the formation of tert-butylperoxylated products. The position of tert-butylperoxylation depends on the nature of the unsaturated side chain: predominantly the ortho position for 4-alkynyl-2,6-di-tert-butylphenols, the side chain for 4-alkenyl-2,6-di-tert-butylphenols, and the para position for 4-cyano- or 4-(1-methoxyimino)alkyl-2,6-di-tert-butylphenols as well as 2-alkynyl-, 2-alkenyl-, and 2-cyano-4,6-di-tert-butylphenols. The ortho tert-butylperoxylated products arise mainly from initially formed para tert-butylperoxylated products, by migration of the tert-butylperoxy group.

OXYGENATION OF 4-ALKYNYL-2,6-DI-t-BUTYLPHENOLS

The oxygenation of 4-alkynyl-2,6-di-t-butylphenols (1) promoted by Co(Salpr) resulted in the dioxygen incorporation predominantly into the side chain, whereas in the oxygenation of 1 with t-BuOK in t-BuOH dioxygen was incorporated exclusively into the ort