118104-91-9

Basic information

• Product Name: 1-BUTANOL-1,1,2,2-D4
• Synonyms: N-BUTYL-1,1,2,2-D4 ALCOHOL;1-BUTANOL-1,1,2,2-D4;n-Butyl--d4 Alcohol
• CAS NO: 118104-91-9
• Molecular Formula: C4H6D4O
• Molecular Weight: 78.15
• Mol File: 118104-91-9.mol
• Article Data: 4

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 1-BUTANOL-1,1,2,2-D4(CAS DataBase Reference)
• NIST Chemistry Reference: 1-BUTANOL-1,1,2,2-D4(118104-91-9)
• EPA Substance Registry System: 1-BUTANOL-1,1,2,2-D4(118104-91-9)

Safety Data

• Hazardous Substances Data: 118104-91-9(Hazardous Substances Data)

Usage

Type

Deuterated form of 1-butanol

Structure

A four-carbon alcohol molecule with deuterium atoms (D) replacing four hydrogen atoms (H)

Uses

a. Solvent in various industries
b. Standard in environmental and biological testing
c. Research and development for pharmaceuticals and chemical products

Applications

a. Tracking the movement and fate of 1-butanol in different applications
b. Studying the behavior and interactions of the original 1-butanol molecule

Advantages

a. Unique properties for studying metabolism, toxicity, and environmental impact of 1-butanol
b. Valuable for scientific and industrial purposes

Isotope labeling

The presence of deuterium (D) atoms instead of hydrogen (H) atoms in the molecule allows for better tracking and analysis of the compound in various environments and systems.

Upstream product

• 71-36-3 butan-1-ol 
• 109-21-7 butyl butyrate 

Downstream Products

• 98195-36-9 n-butyl-²H₉ bromide 
• 1411657-52-7 methyl 3-(di(butyl-d9)amino)-4-phenoxy-5-sulfamoylbenzoate 
• 1421865-23-7 C₁₁H₇⁽²⁾H₈NO 
• 84965-36-6 [D₈]-n-butanal 
• 1047678-74-9 C₁₂H₉⁽²⁾H₇O 
• 1047678-75-0 C₁₂H₉⁽²⁾H₇O 

Relevant articles and documents

Regioselective deuteration of alcohols in D2O catalysed by homogeneous manganese and iron pincer complexes

We report a convenient and cost-effective protocol for the regioselective deuteration of primary and secondary alcohols using Earth abundant homogeneous first row transition metal pincer catalysts. D2O is utilized as both a deuterium source and a solvent, allowing for a benign inexpensive process. Depending on the metal selected (Mn or Fe), a high degree of deuterium incorporation was observed selectively either at the α and β position (Mn) or exclusively at the α position (Fe), for primary alcohols. This simple, efficient, and cost-effective protocol for alcohol C-H bond deuteration constitutes a powerful tool for the large scale synthesis of deuterated molecules.

Kinetic studies of vapor-phase hydrogenolysis of butyl butyrate to butanol over Cu/ZnO/Al2O3 catalyst

Kinetic investigations on the hydrogenolysis of butyl butyrate to butanol over a commercial Cu/ZnO/Al2O3 catalyst were conducted. The catalytic measurements at atmospheric pressure showed that the rate of hydrogenolysis was approximately 0.67 order with respect to butyl butyrate and had a positive effect for hydrogen. The activation energy of this reaction was measured to be about 62 kJ/mol, and D2 isotope studies corroborated that the hydrogenolysis of butyl butyrate proceeds via dissociative adsorption of ester producing C3H7CO and C4H9O fragments. In addition, kinetic studies, interpreted by applying the basis of the Langmuir-Hinshelwood model, suggested that the rate-determining step involves the dissociative adsorption of butyl butyrate. Finally, the rate expression derived in this study provided precise and reasonable fitting results, and an activation energy close to the value obtained from the power law equation.