Acetone-d6 - ≥99.96 atom% D , CAS No.666-52-4

CAS: 666-52-4 Cat. No.: A123143 Molecular Weight: 64.12 Beilstein Registry Number: 1702935 EC Number: 211-563-9

GRADE & PURITY ≥99.96 atom% D

Synonyms

Acetone-d6, '100%', 99.96 atom % D | Carbamic acid, N-(4-amino-1-methylcyclohexyl)-, 1,1-dimethylethyl ester | D88298 | Acetone-d6 (99.9 atom per cent D) | 1,1,1,3,3,3-HEXADEUTERO-2-PROPANONE | Acetone-d6, 99.9 atom % D, contains 0.03 % (v/v) TMS | Aceto

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Product Describtion:

Acetone-d6 can be prepared by reacting heavy water with propyne-d4 in the presence of mercury catalyst. Acetone-d6 (CD3COCD3, Hexadeuteroacetone) is the hexadeuterated form of acetone. It is 100% NMR (Nuclear Magnetic Resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Absorption spectra of CD3COCD3 samples cooled in molecular jet (jet-cooled) have been evaluated in the range of 51000-54000cm-1. Collision of its molecular ions with a perdeuterated surface (C20D41 SAu) was investigated by ion-surface collision spectroscopy. The Infrared and Raman spectra of acetone-d6 have been analyzed.4 It undergoes H-2H exchange reaction with acetone d0 to afford acetone d1 and d5. 

Product Application：

Acetone-d6 has been used as a solvent for the NMR (Nuclear Magnetic Resonance) spectral investigation of (S)-2-(6-((3-((15-carboxypentadecyl)disulfanyl)propoxy)carbonyloxy)benzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid.

Specifications

Synonyms

Acetone-d6, '100%', 99.96 atom % D | Carbamic acid, N-(4-amino-1-methylcyclohexyl)-, 1, 1-dimethylethyl ester | D88298 | Acetone-d6 (99.9 atom per cent D) | 1, 1, 1, 3, 3, 3-HEXADEUTERO-2-PROPANONE | Acetone-d6, 99.9 atom % D, contains 0.03 % (v/v) TMS | Aceto

Specifications & Purity

≥99.96 atom% D

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99.96 atom% D

Names and Identifiers

• Canonical Smiles: CC(=O)C
• IUPAC Name: 1,1,1,3,3,3-hexadeuteriopropan-2-one
• InChIKey: CSCPPACGZOOCGX-WFGJKAKNSA-N
• INCHI: 1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
• WGK Germany: 3
• Alternate CAS: 67-64-1
• UN Number: 1090
• Packing Group: II
• Molecular Weight: 64.12
• Beilstein: 1702935
• Reaxy-Rn: 635680
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635680&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• External Descriptors: propanone - deuterated compound

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.36
• Flash Point(°F): -2.2 °F
• Flash Point(°C): -19°C
• Boil Point(°C): 55.5 °C
• Melt Point(°C): −93.8 °C
• Molecular Weight: 64.120 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 64.0795 Da
• Monoisotopic Mass: 64.0795 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 26.300
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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