Acetone-D6

• Formula: C₃D₆O
• Molecular weight: 64.1161
• IUPAC Standard InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3 Copy

  
• IUPAC Standard InChIKey: CSCPPACGZOOCGX-WFGJKAKNSA-N Copy
• CAS Registry Number: 666-52-4
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Isotopologues:
  • Acetone
• Other names: 2-Propanone-1,1,1,3,3,3-D6-; Perdeuteroacetone; (CD3)2CO; Acetone, perdeutero-; (2H6)acetone
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• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • Mass spectrum (electron ionization)
  • Vibrational and/or electronic energy levels
  • References
  • Notes
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Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

 +  = ( • )

By formula: Mn⁺ + C₃D₆O = (Mn⁺ • C₃D₆O)

 +  = ( • )

By formula: Cr⁺ + C₃D₆O = (Cr⁺ • C₃D₆O)

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

Ion clustering data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

 +  = ( • )

By formula: Cr⁺ + C₃D₆O = (Cr⁺ • C₃D₆O)

 +  = ( • )

By formula: Mn⁺ + C₃D₆O = (Mn⁺ • C₃D₆O)

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C_2ν     Symmetry Number σ = 2

Source: Shimanouchi, 1972

Notes

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Lin, Chen, et al., 1997
Lin, C.-Y.; Chen, Q.; Chen, H.; Freiser, B.S., Bond Dissociation Energy Determinations for MOC(CH3)2+ and MOC(CD3)2+ (M=Cr, Mn) Using Continuous Ejection and Radiative Association Methods, Int. J. Mass Spectrom. Ion Proc., 1997, 167/168, 713, https://doi.org/10.1016/S0168-1176(97)00131-6 . [all data]

Hammer, Diri, et al., 2003
Hammer, N.I.; Diri, K.; Jordan, K.D.; Desfrancois, C.; Compton, R.N., Dipole-bound anions of carbonyl, nitrile, and sulfoxide containing molecules, J. Chem. Phys., 2003, 119, 7, 3650-3660, https://doi.org/10.1063/1.1590959 . [all data]

Trott, Blais, et al., 1978
Trott, W.M.; Blais, N.C.; Walters, E.A., Molecular beam photoionization study of acetone and acetone-d₆, J. Chem. Phys., 1978, 69, 3150. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A.; Basch, H., Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules, J. Am. Chem. Soc., 1972, 94, 1451. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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