Acetone-d6 - ≥99.96 atom% D, contains 0.03 % (v/v) TMS , CAS No.666-52-4

CAS: 666-52-4 Cat. No.: A100963 Fórmula: C₃D₆O Peso molecular: 64.12 Beilstein Registry Number: 1702935 Número EC: 211-563-9

CALIDAD & PUREZA ≥99.96 atom% D, contains 0.03 % (v/v) TMS

Synonyms

Acetone-d6|666-52-4|Acetone d6|Hexadeuteroacetone|(2H6)Acetone|Perdeuteroacetone|(CD3)2CO|1,1,1,3,3,3-hexadeuteriopropan-2-one|2-Propanone-1,1,1,3,3,3-D6|B0N19B53H8|MFCD00044635|2-Propanone-1,1,1,3,3,3-D6-|Acetone-d6, 99.5 atom % D|Acetone-d6, 99.9 atom %

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

description：

Acetone-d6 is a deuterated NMR solvent containing 0.03% (v/v) TMS (tetramethylsilane). It is useful in NMR-based research and analyses. Its Infrared and Raman spectra have been analyzed. Pyrolysis and photolysis of acetone-d6 and methane mixtures have been investigated as a function of temperature. It has been reported to be prepared by reacting heavy water with propyne-d4 in the presence of mercury catalyst.

application：

Acetone-d6 may be used as an internal standard to detect aldehydes and acetone in water by headspace-solid-phase microextraction and gas chromatography-mass spectrometry.

Especificaciones

Sinónimos

Acetone-d6 | 666-52-4 | Acetone d6 | Hexadeuteroacetone | (2H6)Acetone | Perdeuteroacetone | (CD3)2CO | 1,1,1,3,3,3-hexadeuteriopropan-2-one | 2-Propanone-1,1,1,3,3,3-D6 | B0N19B53H8 | MFCD00044635 | 2-Propanone-1,1,1,3,3,3-D6- | Acetone-d6, 99.5 atom % D | Acetone-d6, 99.9 atom %

Especificaciones y pureza

≥99.96 atom% D, contains 0.03 % (v/v) TMS

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥99.96 atom% D

Nombres e identificadores

Pubchem Sid

508813866

Sonrisas canónicas

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

Isómeros SMILES

[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]

WGK Alemania

3

CAS alternativo

67-64-1

Número ONU

1090

Grupo de embalaje

II

Peso molecular

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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.36
• Punto de inflamación (°F): -2.2 °F
• Punto de inflamación (°C): -19°C
• Punto de ebullición (°C): 55.5 °C
• Punto de fusión (°C): −93.8 °C
• Peso molecular: 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