19214-96-1

Basic information

• Product Name: 2-PROPANOLE-D7
• Synonyms: 2-PROPANOLE-D7;ISOPROPYL ALCOHOL-D7;ISO-PROPYL-D7 ALCOHOL;ISOPROPANOL-D7;2-Propanol-d7;Isopropanol-1,1,1,2,3,3,3-D7 >99.5 Atom % D
• CAS NO: 19214-96-1
• Molecular Formula: C₃H₈O
• Molecular Weight: 67.14
• Product Categories: Intermediates & Fine Chemicals;Isotope Labelled Compounds;Pharmaceuticals
• Mol File: 19214-96-1.mol
• Article Data: 6

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 2-PROPANOLE-D7(CAS DataBase Reference)
• NIST Chemistry Reference: 2-PROPANOLE-D7(19214-96-1)
• EPA Substance Registry System: 2-PROPANOLE-D7(19214-96-1)

Safety Data

• Hazardous Substances Data: 19214-96-1(Hazardous Substances Data)

Usage

Uses

Isopropanol-d7 is a deuterated alcohol used in the study of lignite liquefaction.

Upstream product

• 666-52-4 [⁽²⁾H₆]acetone 
• 22739-76-0 d8-isopropanol 
• 3976-29-2 <1,1,1,3,3,3-D(6)>-Propan-2-ol 

Downstream Products

• 55956-02-0 isopropyl-d₇ chloride 
• 666-52-4 [⁽²⁾H₆]acetone 
• 100-52-7 benzaldehyde 
• 67-64-1 acetone 

Relevant articles and documents

Imbalanced tunneling ready states in alcohol dehydrogenase model reactions: Rehybridization lags behind H-tunneling

The secondary kinetic isotope effects for the hydride transfer reactions from aliphatic alcohols to two carbocations (NAD+ models) in acetonitrile were determined. The results suggest that the hydride transfer takes place by tunneling and that the rehybridizations of both donor and acceptor carbons lag behind the H-tunneling. This is quite contrary to the observations in alcohol dehydrogenases where the importance of enzyme motions in catalysis is manifested.

A new mechanism of metal-ligand cooperative catalysis in transfer hydrogenation of ketones

We report iridium catalysts IrCl(η5-Cp?)(κ2-(2-pyridyl)CH2NSO2C6H4X) (1-Me, X = CH3 and 1-F, X = F) for transfer hydrogenation of ketones with 2-propanol that operate by a previously unseen metal-ligand cooperative mechanism. Under the reaction conditions, complexes 1 (1-Me and 1-F) derivatize to a series of catalytic intermediates: Ir(η5-Cp?)(κ2-(C5H4N)CHNSO2Ar) (2), IrH(η5-Cp?)(κ2-(2-pyridyl)CH2NSO2Ar) (3), and Ir(η5-Cp?)(κ3-(2-pyridyl)CH2NSO2Ar) (4). The structures of 1-Me and 4-Me were established by single-crystal X-ray diffraction. A rate-determining, concerted hydrogen transfer step (2 + R2CHOH ? 3 + R2CO) is suggested by kinetic isotope effects, Eyring parameters (ΔH≠ = 29.1(8) kcal mol?1 and ΔS≠ = ?17(19) eu), proton-hydride fidelity, and DFT calculations. According to DFT, a nine-membered cyclic transition state is stabilized by an alcohol molecule that serves as a proton shuttle.

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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.