Benz[a]anthracene, 2-methyl-
- Formula: C19H14
- Molecular weight: 242.3145
- IUPAC Standard InChI: InChI=1S/C19H14/c1-13-6-7-14-8-9-17-11-15-4-2-3-5-16(15)12-19(17)18(14)10-13/h2-12H,1H3
- IUPAC Standard InChIKey: XPRFYYVRSILJDC-UHFFFAOYSA-N
- CAS Registry Number: 2498-76-2
- 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: 2-Methylbenz[a]anthracene; 2'-Methyl-1,2-benzanthracene; 2-Methylbenzanthracene
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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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.39 | CTS | Birks and Stifkin, 1961 | RDSH |
| 7.30 ± 0.03 | PE | Akiyama, Harvey, et al., 1981 | Vertical value; LLK |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| 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 | 11690 |
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
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-52 | 413.78 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Lee's RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 414.1 | Brack and Schirmer, 2003 | 30. m/0.25 mm/0.25 μm, Helium; Program: 70 0C 7 0C/min -> 280 0C (2 min) 7 0C/min -> 300 0C (2 min) |
| Capillary | LM-5 | 413.74 | Ré-Poppi and Santiago-Silva, 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min) |
| Capillary | SE-52 | 413.78 | Shlyakhov, 1984 | 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.
Birks and Stifkin, 1961
Birks, J.B.; Stifkin, M.A.,
π-Electronic excitation and ionization energies of condensed ring aromatic hydrocarbons,
Nature, 1961, 191, 761. [all data]
Akiyama, Harvey, et al., 1981
Akiyama, I.; Harvey, R.G.; LeBreton, P.R.,
Ultraviolet photoelectron studies of methyl-substituted benz[a]anthracenes,
J. Am. Chem. Soc., 1981, 103, 6330. [all data]
Lee, Vassilaros, et al., 1979
Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M.,
Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons,
Anal. Chem., 1979, 51, 6, 768-773, https://doi.org/10.1021/ac50042a043
. [all data]
Brack and Schirmer, 2003
Brack, W.; Schirmer, K.,
Effect-directed identification of oxygen and sulfur heterocycles as major polycyclic aromatic cytochrome P4501A-inducers in a contaminated sedimet,
Environ. Sci. Technol., 2003, 37, 14, 3062-3070, https://doi.org/10.1021/es020248j
. [all data]
Ré-Poppi and Santiago-Silva, 2002
Ré-Poppi, N.; Santiago-Silva, M.R.,
Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal,
Chromatographia, 2002, 55, 7/8, 475-481, https://doi.org/10.1007/BF02492280
. [all data]
Shlyakhov, 1984
Shlyakhov, A.F.,
Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
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