5205-04-9

Basic information

• Product Name: 1,3-Butanediol, 3-methyl-, 1-benzoate
• Synonyms: 3-methyl-3-hydroxybutyl benzoate;Benzoesaeure-[3-hydroxy-3-methyl-butylester];2-methyl-4-benzoxy-2-butanol
• CAS NO: 5205-04-9
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• Mol File: 5205-04-9.mol
• Article Data: 24

Chemical Properties

• CAS DataBase Reference: 1,3-Butanediol, 3-methyl-, 1-benzoate(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3-Butanediol, 3-methyl-, 1-benzoate(5205-04-9)
• EPA Substance Registry System: 1,3-Butanediol, 3-methyl-, 1-benzoate(5205-04-9)

Safety Data

• Hazardous Substances Data: 5205-04-9(Hazardous Substances Data)

Usage

Primary Uses

Solvent
Intermediate in the production of other chemicals

Common Applications

Plasticizer
Additive in the production of resins, coatings, and adhesives

Pharmaceutical Industry Use

Carrier or solvent for drugs

Safety Considerations

Relatively safe when used in approved applications
Prolonged or excessive exposure may cause irritation to eyes, skin, and respiratory system
Toxic effects if ingested in large quantities

Handling and Usage

Should be handled and used with care due to potential health risks

Upstream product

• 776-76-1 methyldiphenylsilane 
• 5205-12-9 3-methylbut-3-enyl benzoate 
• 524-38-9 N-hydroxyphthalimide 
• 94-46-2 isoamyl benzoate 
• 2568-33-4 3-methyl-butane-1,3-diol 
• 10364-94-0 1-benzoylimidazole 
• 93-97-0 benzoic acid anhydride 
• 58303-59-6 2-phenyl-4,4-dimethyl-1,3-dioxane 
• 617-86-7 triethylsilane 
• 5205-11-8 3-methyl-2-butenyl benzoate 
• 775-12-2 diphenylsilane 
• 694-53-1 phenylsilane 
• 542-91-6 H₂SiEt₂ 
• 98-88-4 benzoyl chloride 

Relevant articles and documents

Bis(pentafluorophenyl) disulfide as a hydrogen abstractor and an electron acceptor from the resulting radical intermediate

The pentafluorobenzenethiyl radical is an efficient hydrogen abstractor from an activated methylene or methine group and bis(pentafluorophenyl) disulfide is an efficient electron acceptor from the resulting radical intermediate. Thus benzyl-OTBS ether was easily converted into the corresponding pinacol, and 2-phenyl-1,3-dioxanes are converted into the monobenzoates of diols.

Fe-Catalyzed Anaerobic Mukaiyama-Type Hydration of Alkenes using Nitroarenes

Hydration of alkenes using first row transition metals (Fe, Co, Mn) under oxygen atmosphere (Mukaiyama-type hydration) is highly practical for alkene functionalization in complex synthesis. Different hydration protocols have been developed, however, control of the stereoselectivity remains a challenge. Herein, highly diastereoselective Fe-catalyzed anaerobic Markovnikov-selective hydration of alkenes using nitroarenes as oxygenation reagents is reported. The nitro moiety is not well explored in radical chemistry and nitroarenes are known to suppress free radical processes. Our findings show the potential of cheap nitroarenes as oxygen donors in radical transformations. Secondary and tertiary alcohols were prepared with excellent Markovnikov-selectivity. The method features large functional group tolerance and is also applicable for late-stage chemical functionalization. The anaerobic protocol outperforms existing hydration methodology in terms of reaction efficiency and selectivity.

Dehydroxylative Fluorination of Tertiary Alcohols

A large number of fluorination methods have been developed, but the construction of a tertiary C-F bond remains challenging. Herein, we describe an efficient dehydroxylative fluorination of tertiary alcohols with Selectfluor via the activation of a hydroxyl group by a Ph2PCH2CH2PPh2/ICH2CH2I system. Although the reagents appear to be not compatible (Selectfluor with the phosphine and I- generated in situ), the reactions occur rapidly to give the desired products in moderate to high yields. This work may present a new discovery in fluorination of alcohols since the reported methods are mainly limited to primary and secondary alcohols.