99598-01-3

Basic information

• Product Name: 3-Chloromethyl-benzoic acid (3S,5S,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
• Synonyms: 3-Chloromethyl-benzoic acid (3S,5S,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
• CAS NO: 99598-01-3
• Molecular Weight: 541.258
• Mol File: 99598-01-3.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: 3-Chloromethyl-benzoic acid (3S,5S,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Chloromethyl-benzoic acid (3S,5S,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester(99598-01-3)
• EPA Substance Registry System: 3-Chloromethyl-benzoic acid (3S,5S,8R,9S,10S,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester(99598-01-3)

Safety Data

• Hazardous Substances Data: 99598-01-3(Hazardous Substances Data)

Upstream product

• 80-97-7 Cholestanol 
• 63024-77-1 3-(Chloromethyl)benzoyl chloride 

Downstream Products

• 13901-19-4 5β-cholest-2-ene 
• 28398-70-1 20(R)-diacholest-13(17)-ene 
• 28398-70-1 20(S)-diacholest-13(17)-ene 

Relevant articles and documents

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A new backbone rearrangement is observed in A/B cis methyl lithocholate derivatives. It is initiated from the C-3 carbon either by dehalogenation of the chloroesters 1 by AgSbFg6 or by the action of the triflic anhydride on the si1y1ated ether 2. This rearrangement leads to methyl diacholenate 3 and new lactones in D-homoandrostane series 5 and 6. The differences of behaviour between A/B cis and A/B trans series and the mechanism of rearrangements are discussed.