2-Pentyne, 4,4-dimethyl-

• Formula: C₇H₁₂
• Molecular weight: 96.1702
• IUPAC Standard InChI: InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3 Copy

  
• IUPAC Standard InChIKey: FOALCTWKQSWRST-UHFFFAOYSA-N Copy
• CAS Registry Number: 999-78-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: 4,4-Dimethyl-2-pentyne; Propyne, 1-tert-butyl-; (tert-C4H9)C≡CCH3
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Gas phase 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C₇H₁₂⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

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

Gas Phase Spectrum

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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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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.

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]

Miller, Greenlee, et al., 1954
Miller, H.M.; Greenlee, K.W.; Derfer, J.M.; Boord, C.E., J. Org. Chem., 1954, 19, 1882. [all data]

Zakharova, 1950
Zakharova, A.I., Zh. Obshch. Khim., 1950, 20, 1572. [all data]

De Graef, 1925
De Graef, H., Trimethylpropylmethane and Methylethylpropyllmethane, Bull. Soc. Chim. Belg., 1925, 34, 427. [all data]

Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G., Spectres de photoelectrons des alcynes, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]

Lossing and Holmes, 1984
Lossing, F.P.; Holmes, J.L., Stabilization energy and ion size in carbocations in the gas phase, J. Am. Chem. Soc., 1984, 106, 6917. [all data]

Takhistov, Khlebnikova, et al., 1980
Takhistov, V.; Khlebnikova, N.; Orlov, V., Photoionization study of energetic properties of cations formed with fragmentation of substituted acetylenes containing elements of IV B group, Org. React. Tartu, 1980, 17, 449. [all data]

Soják, Farkas, et al., 1991
Soják, L.; Farkas, P.; Ostrovský, I.; Janák, J.; Chrétien, J.R., Capillary gas chromatography of C₅ - C₁₃ branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 1991, 557, 241-253, https://doi.org/10.1016/S0021-9673(01)87136-3 . [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Cp,gas	Constant pressure heat capacity of gas
  Tboil	Boiling point
  Tfus	Fusion (melting) point

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