1.00021

Acetone-D6

deuteration degree min. 99.9% for NMR spectroscopy MagniSolv^™

• Synonym(s): Acetone-D6, Hexadeuteroacetone
• Empirical Formula (Hill Notation): C₃D₆O
• CAS Number: 666-52-4
• Molecular Weight: 64.12
• UNSPSC Code: 12142201
• EC Index Number: 211-563-9
• NACRES: NA.22
• MDL number: MFCD00044635
• Form: liquid

Properties

• vapor pressure: 233 hPa ( 20 °C)
• Quality Segment: 200
• form: liquid
• autoignition temp.: 465 °C (DIN 51794)
• potency: 5800 mg/kg LD₅₀, oral (Rat), 20000 mg/kg LD₅₀, skin (Rabbit)
• expl. lim.: 2.6-12.8 % (v/v)
• technique(s): NMR: suitable
• impurities: ≤0.020% Water (H<SUB>2</SUB>O) (NMR), ≤0.030% Water (H<SUB>2</SUB>O + D<SUB>2</SUB>O) (Karl Fischer)
• pH: 5-6 (365 g/L in H₂O)
• bp: 56.2 °C/1013 hPa
• mp: -95.4 °C
• transition temp: flash point <-20 °C
• density: 0.88 g/cm³ at 20 °C
• storage temp.: 2-30°C
• SMILES string: O=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: 1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
• InChI key: CSCPPACGZOOCGX-WFGJKAKNSA-N

Description

General description

A wide range of MagniSolv deuterated solvents with extremely low residual water, excellent chemical purity, and the highest isotopic enrichment available can satisfy the most demanding requirements of researchers. Depending on application and sensitivity of the NMR spectrometer our offer solvents with deuteration degrees between 98% and 99.96%. In case of all the water soluble deuterated standard products, water content is specified according to both Karl Fischer and NMR.

Application

• Studying Cation Exchange in {Cr(7)Co} Pseudorotaxanes: Preparatory Studies for Making Hybrid Molecular Machines.: This study focuses on understanding the cation exchange process in pseudorotaxane structures, utilizing Acetone-D6 for NMR spectroscopy to characterize molecular interactions and movements within these hybrid molecular machines (Winpenny REP et al., 2024).



• Poly(sulfobetaine)-Based Diblock Copolymer Thin Films in Water/Acetone Atmosphere: Modulation of Water Hydration and Co-nonsolvency-Triggered Film Contraction.: This research highlights the influence of Acetone-D6 in studying hydration and structural changes in polymeric films under varying environmental conditions, providing insights into the dynamics of hydrophilic and hydrophobic balances in diblock copolymers (Müller-Buschbaum P et al., 2022).



• Profiling and quantification of aminophospholipids based on chemical derivatization coupled with HPLC-MS.: The use of Acetone-D6 in derivatization processes enhances the profiling and quantification of aminophospholipids, crucial for understanding lipid metabolism and interactions (Chen H et al., 2019).


• Capturing Guest Dynamics in Metal-Organic Framework CPO-27-M (M = Mg, Zn) by (2)H Solid-State NMR Spectroscopy.: Utilizing Acetone-D6, this study explores the dynamic behavior of guests in metal-organic frameworks, contributing to the design of materials with tailored porosity and functionality (Huang Y et al., 2016).



• Urinary profiling of cis-diol-containing metabolites in rats with bisphenol A exposure by liquid chromatography-mass spectrometry and isotope labeling.: This research employs Acetone-D6 in a novel isotopic labeling approach to enhance the detection and profiling of metabolites, providing valuable insights into the metabolic pathways affected by bisphenol A exposure (Cai Z et al., 2016).

Analysis Note

Deuteration degree: ≥ 99.90 %
Water (NMR, H₂O): ≤ 0.020 %
Performance test (NMR-spectrum): passes test
Water (K. Fischer, H₂O + D₂O): ≤ 0.030 %

Other Notes

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Legal Information

MAGNISOLV is a trademark of Merck KGaA, Darmstadt, Germany

Safety Information

• pictograms: GHS02,GHS07
• signalword: Danger
• hcodes: H225 - H319 - H336
• pcodes: P210 - P233 - P240 - P241 - P242 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Flam. Liq. 2 - STOT SE 3
• target_organs: Central nervous system
• supp_hazards: EUH066
• Storage Class: 3 - Flammable liquids
• wgk: WGK 1
• flash_point_f: -2.2 °F - closed cup
• flash_point_c: -19 °C - closed cup