61844-01-7

Basic information

• Product Name: PROPYL-3,3,3-D3 ALCOHOL
• Synonyms: 1-PROPANOL-3,3,3-D3;PROPYL-3,3,3-D3 ALCOHOL;PROPANOL-3,3,3-D3;PROPYL-3,3,3-D3 ALCOHOL 99%;n-Propyl--d3 Alcohol;1-Propanol-d3;3,3,3-trideuteriopropan-1-ol
• CAS NO: 61844-01-7
• Molecular Formula: C₃H₈O
• Molecular Weight: 63.11
• Mol File: 61844-01-7.mol
• Article Data: 9

Chemical Properties

• Melting Point: -127 °C(lit.)
• Boiling Point: 97 °C(lit.)
• Flash Point: 23 °C
• Appearance: /
• Density: 0.840 g/mL at 25 °C
• CAS DataBase Reference: PROPYL-3,3,3-D3 ALCOHOL(CAS DataBase Reference)
• NIST Chemistry Reference: PROPYL-3,3,3-D3 ALCOHOL(61844-01-7)
• EPA Substance Registry System: PROPYL-3,3,3-D3 ALCOHOL(61844-01-7)

Safety Data

• Hazard Codes: Xi,F
• Statements: 10-41-67-11
• Safety Statements: 7-16-24-26-39
• RIDADR: UN 1274 3/PG 2
• WGK Germany: 3
• Hazardous Substances Data: 61844-01-7(Hazardous Substances Data)

Usage

Description

PROPYL-3,3,3-D3 ALCOHOL, also known as 1-Propanol-d3, is an isotope-labelled analogue of 1-Propanol. It is a deuterated compound, which means it contains one or more deuterium atoms (an isotope of hydrogen) instead of the regular hydrogen atoms. This property makes it useful in various applications, particularly in research and industrial processes.

Uses

Used in Chemical Research:
PROPYL-3,3,3-D3 ALCOHOL is used as a research compound for studying the effects of deuterium substitution on chemical reactions and processes. The presence of deuterium can alter the reaction kinetics, making it a valuable tool for understanding reaction mechanisms and improving synthetic methods.
Used in Industrial Processes:
PROPYL-3,3,3-D3 ALCOHOL is used as an industrial solvent, particularly for resins and cellulose esters. The deuterated nature of the compound may provide advantages in specific applications, such as improved stability or reduced side reactions, compared to the non-deuterated 1-Propanol.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, PROPYL-3,3,3-D3 ALCOHOL can be used as a starting material for the synthesis of deuterated drugs. Deuterated drugs have the potential to exhibit improved pharmacokinetic properties, such as longer half-life and reduced metabolism, which can lead to better therapeutic outcomes for patients.
Used in Analytical Chemistry:
PROPYL-3,3,3-D3 ALCOHOL can be employed as an internal standard or a reference compound in analytical chemistry. The deuterium label can help in the accurate quantification of target compounds, especially in techniques like mass spectrometry and nuclear magnetic resonance (NMR) spectroscopy.

Upstream product

• 75-21-8 oxirane 
• 865-50-9 iodomethane-d3 
• 50-00-0 formaldehyd 
• 111582-48-0 β,β,β-trideuterioethylmagnesium bromide 
• 557-75-5 ethenol 
• 55577-88-3 <3,3,3-2H3>propionic acid 
• 75695-44-2 <3,3,3-2H3>propionyl chloride 
• 41251-37-0 methyl-d3-magnesium iodide 
• 1632-89-9 acetaldehyde-d4 
• 201230-82-2 carbon monoxide 

Downstream Products

• 25493-16-7 <3,3,3-2H3>-1-iodopropane 
• 61809-88-9 1-bromo<3,3,3-2H3>propane 

Relevant articles and documents

Inherent asymmetry of constitutionally equivalent methyl groups in the H/D equilibration of n- and i-C3H7Fe(OH)+ complexes

Transiently formed, constitutionally identical methyl groups remain inequivalent in the course of an n-propyl?isopropyl isomerization (see scheme) operative in Fe÷-mediated dehydration of propanols. The reversibility of the β-hydrogen transfer steps is addressed by examination of the H/D equilibration in metastable complexes of Fe+ with a set of selectivity deuterated propanols by using tandem mass spectrometry.

Mechanism of Propene and Water Elimination from the Oxonium Ion CH3CH=O+CH2CH2CH3

The site-selectivity in the hydrogen transfer step(s) which result in propene and water loss from metastable oxonium ions generated as CH3CH=O+CH2CH2CH3 have been investigated by deuterium-labelling experiments.Propene elimination proceeds predominantly by transfer of a hydrogen atom from the initial propyl substituent to oxygen.However, the site-selectivity for this process is inconsistent with β-hydrogen transfer involving a four-centre transition state.The preference for apparent α- or γ-hydrogen transfer is interpreted by a mechanism in which the initial propyl cation accessible by stretching the appropriate bond in CH3CH=O+CH2CH2CH3 isomerizes unidirectionally to an isopropyl cation, which then undergoes proton abstraction from either methyl group +CH2CH2CH3 CH3CH=O---+CH2CH2CH3 +CH(CH3)2> + CH3CH=CH2>>.This mechanism involving ion-neutral complexes can be elaborated to accommodate the minor contribution of expulsion of propene containing hydrogen atoms originally located on the two-carbon chain.Water elimination resembles propene loss insofar as there is a strong preference for selecting the hydrogen atoms from the α- and γ-positions of the initial propyl group.The bulk of water loss is explicable by an extension of the mechanism for propene loss, with the result that one hydrogen atom is eventually transferred to oxygen from each of the two methyl groups in the complex +CH(CH3)2>.This site-selectivity is strikingly different from that (almost random participation of the seven hydrogen atoms of the propyl substituent) encountered in the corresponding fragmentation of the lower homologue CH2=O+CH2CH2CH3.This contrast is explained in terms of the differences in the relative energetics and associated rates of the cation rearrangement and hydrogen transfer steps.