1,3-Cyclopentadiene, 5-methyl-
- Formula: C6H8
- Molecular weight: 80.1277
- IUPAC Standard InChI: InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-6H,1H3
- IUPAC Standard InChIKey: QVRBGKYLLCLCHL-UHFFFAOYSA-N
- CAS Registry Number: 96-38-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 5-Methyl-1,3-cyclopentadiene; 5-Methylcyclopentadiene
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H8+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.45 ± 0.02 | PE | Bieri, Burger, et al., 1977 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C5H5+ | 13.5 | CH3 | EI | Harrison, Haynes, et al., 1965 | RDSH |
| C6H5+ | 14.0 | H2+H | EI | Harrison, Haynes, et al., 1965 | RDSH |
| C6H7+ | 11.3 | H | EI | Harrison, Haynes, et al., 1965 | RDSH |
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
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| NIST MS number | 419 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
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
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Squalane | 64. | 645. | Sojak, Ruman, et al., 1987 | 50. m/0.25 mm/0.25 μm, H2 |
| Capillary | SE-30 | 130. | 645. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
| Capillary | SE-30 | 80. | 639. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Carbowax 20M | 64. | 870.4 | Sojak, Ruman, et al., 1987 | 50. m/0.25 mm/0.25 μm, H2 |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Squalane | 639. | Chen, 2008 | Program: not specified |
| Capillary | Squalane | 646. | Chen, 2008 | Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
Helv. Chim. Acta, 1977, 60, 2213. [all data]
Harrison, Haynes, et al., 1965
Harrison, A.G.; Haynes, P.; McLean, S.; Meyer, F.,
The mass spectra of methyl-substituted cyclopentadienes,
J. Am. Chem. Soc., 1965, 87, 5099. [all data]
Sojak, Ruman, et al., 1987
Sojak, L.; Ruman, J.; Janak, J.,
Characterization of Monoalkylcyclopentadiens by Retention-Structure Correlation in Capillary Gas Chromatography,
J. Chromatogr., 1987, 391, 79-87, https://doi.org/10.1016/S0021-9673(01)94306-7
. [all data]
Bredael, 1982
Bredael, P.,
Retention indices of hydrocarbons on SE-30,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610
. [all data]
Chen, 2008
Chen, H.-F.,
Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression,
Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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