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

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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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