64156-70-3

Basic information

• Product Name: 1-BUTANOL-4,4,4-D3
• Synonyms: N-BUTYL-4,4,4-D3 ALCOHOL;1-BUTANOL-4,4,4-D3;Butyl-4,4,4-d3 alcohol;n-Butyl--d3 Alcohol
• CAS NO: 64156-70-3
• Molecular Formula: C4H7D3O
• Molecular Weight: 77.14
• Mol File: 64156-70-3.mol

Chemical Properties

• Melting Point: -90 °C(lit.)
• Boiling Point: 116-118 °C(lit.)
• Flash Point: 34 °C
• Appearance: /
• Density: 0.843 g/mL at 25 °C
• CAS DataBase Reference: 1-BUTANOL-4,4,4-D3(CAS DataBase Reference)
• NIST Chemistry Reference: 1-BUTANOL-4,4,4-D3(64156-70-3)
• EPA Substance Registry System: 1-BUTANOL-4,4,4-D3(64156-70-3)

Safety Data

• Hazard Codes: Xn
• Statements: 10-22-37/38-41-67
• Safety Statements: 13-26-37/39-46-7/9
• RIDADR: UN 1120 3/PG 3
• Hazardous Substances Data: 64156-70-3(Hazardous Substances Data)

Usage

Deuterated form

1-Butanol-4,4,4-D3 is a deuterated version of 1-butanol, which means it has deuterium atoms instead of regular hydrogen atoms on the carbons.

Primary alcohol

1-Butanol-4,4,4-D3 is a primary alcohol, which means it has a hydroxyl (-OH) group attached to the end of a carbon chain.

Solvent

1-Butanol-4,4,4-D3 is used as a solvent, which is a substance that can dissolve other substances and provide a medium for chemical reactions to occur.

Technical intermediate

1-Butanol-4,4,4-D3 is used as a technical intermediate, which is a chemical compound that is used as a starting material or an intermediate in the synthesis of other compounds.

Coating material

1-Butanol-4,4,4-D3 is used as a coating material, which is a substance that is applied to a surface to provide a protective or decorative layer.

NMR spectroscopy

1-Butanol-4,4,4-D3 is useful for studies using nuclear magnetic resonance (NMR) spectroscopy, which is a technique used to analyze the structure and behavior of compounds by examining the magnetic properties of certain atomic nuclei.

Deuterium substitution

The deuterium substitution on the carbon atoms in 1-butanol-4,4,4-D3 gives distinct signals in NMR spectroscopy, which can help in the analysis of the compound's structure and behavior.

Similar properties to regular 1-butanol

1-Butanol-4,4,4-D3 has similar properties to regular 1-butanol, making it suitable for use in the same applications while providing the advantage of deuterium labeling for research and analytical purposes.

Upstream product

• 36789-14-7 (4,4,4-2H3)-butyric acid 
• 75-21-8 oxirane 
• 7439-86-3 2-bromo-1,1,1-trideuterio-ethane 
• 1337571-69-3 (+/-)-[1,1,1-d3]-4-(tert-butyldimethylsilyloxy)-2-(p-toluenesulfonyloxy)butane 

Downstream Products

• 55724-42-0 1-Brom-<4,4,4-D3>butan 
• 66502-74-7 1-(4,4,4-2H3)-iodobutane 
• 36789-14-7 (4,4,4-2H3)-butyric acid 

Relevant articles and documents

Synthesis of sequentially deuterated 1-n-Butyl-3-methylimidazolium ionic liquids

Deuterium isotopologues of the ionic liquid (IL) 1-n-butyl-3- methylimidazolium chloride ([C4mim]Cl) sequentially labeled on the C-1″, C-1′, C-2′, C-3′, and C-4′ positions of the N-alkyl groups were prepared following a strategy that minimizes

Site-selective deuterium labeling of the tetrabutylammonium cation

Four separate selectively deuterated samples of tetrabutylammonium iodide have been prepared in which each one of the four nonequivalent alkyl carbons is separately and fully deuterated. These samples were prepared for nuclear magnetic resonance (NMR) studies of the aggregation of ion pairs in low polarity solvents.

Intermediacy of ion neutral complexes in the fragmentation of short-chain dialkyl sulfides

The main fragmentation processes after electron ionization of butyl methyl and butyl ethyl sulfides are rationalized by the intermediacy of the ion neutral complex [RSH · methylcyclopropane](+·) as demonstrated by extensive labeling and collision activation studies.

A study of the gas-phase reactivity of neutral alkoxy radicals by mass spectrometry: α-Cleavages and Barton-type hydrogen migrations

The reactivity of neutral alkoxy radicals in the absence of any interfering intermolecular interactions is investigated by means of the recently introduced method of neutral and ion decomposition difference (NIDD) spectra. These are obtained from quantitative analysis of the corresponding neutralization - reionization (NR) and charge reversal (CR) mass spectra. The following trends emerge: alkoxy radicals with short (C1-C3) or branched alkyl chains give rise to α-cleavage products, whereas longer-chained alkoxy radicals undergo 1,5-hydrogen migrations from carbon to oxygen, that is, Barton-type chemistry. This facile rearrangement has been studied in detail for n-pentoxy radicals by isotopic labeling experiments and computation at the Becke 3LYP/6-31G* level of theory. Further, the NIDD spectra of 3-methylpentoxy radicals permit for the first time the identification of the diastereoselectivity of the gas-phase hydrogen migrations. The results from the NIDD method are compared to those from earlier studies in the condensed phase. This new mass spectrometric approach is suggested as a tool for the examination of intramolecular reactions of free alkoxy radicals which can usefully complement theoretical studies.