Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-

• Formula: C₁₂H₁₅N₃O₆
• Molecular weight: 297.2640
• IUPAC Standard InChI: InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 Copy

  
• IUPAC Standard InChIKey: XMWRWTSZNLOZFN-UHFFFAOYSA-N Copy
• CAS Registry Number: 81-15-2
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: m-Xylene, 5-tert-butyl-2,4,6-trinitro-; Musk xylene; Musk xylol; Xylene musk; 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene; Benzene, 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-; 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene; 2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene; 5-tert-Butyl-2,4,6-trinitroxylene; 5-t-Butyl-2,4,6-trinitro-m-xylene; 2,4,6-Trinitro-1,3-dimethyl-5-t-butylbenzene; 2,4,6-Trinitro-5-tert-butyl-m-xylene; 5-tert-Butyl-2,4,6-trinitro-m-xylene; NSC 59844
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• Information on this page:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Phase change 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: William E. Acree, Jr., James S. Chickos

Enthalpy of sublimation

Enthalpy of fusion

IR Spectrum

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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: Coblentz Society, Inc.

Condensed Phase Spectrum

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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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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.

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Serpinskii, Voitkevich, et al., 1956
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Y., Zh. Fiz. Khim., 1956, 30, 177. [all data]

Qu, Bai, et al., 2004
Qu, H.; Bai, P.; Yang, Z.; Yu, G., Chin. J. Chem. Eng., 2004, 12, 2, 294. [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Chang, Sheng, et al., 1989
Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 1989, 24, 11, 847-852. [all data]

Notes

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• Symbols used in this document:
  

  ΔfusH	Enthalpy of fusion
  ΔsubH	Enthalpy of sublimation

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