Benzene, 1,3-dimethoxy-
- Formula: C8H10O2
- Molecular weight: 138.1638
- IUPAC Standard InChI: InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
- IUPAC Standard InChIKey: DPZNOMCNRMUKPS-UHFFFAOYSA-N
- CAS Registry Number: 151-10-0
- 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: Benzene, m-dimethoxy-; m-Dimethoxybenzene; Resorcinol dimethyl ether; 1,3-Dimethoxybenzene; Dimethylether resorcinolu; 3-Methoxyanisole; m-Methoxyanisole
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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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.2 ± 0.1 | EI | Brown, 1970 | RDSH |
| 8.0 ± 0.15 | CTS | Voigt and Reid, 1964 | RDSH |
| 8.14 | PE | Anderson, Kollman, et al., 1979 | Vertical value; LLK |
| 8.18 | PE | Domelsmith and Houk, 1978 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H5+ | 14.4 | CH3+CO+H2O | EI | Mori, Ogawa, et al., 1992 | LL |
| C6H7O+ | 12.5 | CH3+CO | EI | Mori, Ogawa, et al., 1992 | LL |
| C7H7O2+ | 11.2 ± 0.1 | CH3 | EI | Brown, 1970 | RDSH |
| C7H7O2+ | 11.6 ± 0.1 | CH3 | EI | Tait, Shannon, et al., 1962 | RDSH |
| C7H8O+ | 11.0 ± 0.1 | CH2O | EI | Brown, 1970 | RDSH |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Brown, 1970
Brown, P.,
Kinetic studies in mass spectrometry. VIII. Competing [M-CH3] and [M-CH2O] reactions in substituted anisoles. Approximate activation energies from ionization appearance potentials,
Org. Mass Spectrom., 1970, 4, 519. [all data]
Voigt and Reid, 1964
Voigt, E.M.; Reid, C.,
Ionization potentials of substituted benzenes and their charge-transfer spectra with tetracyanoethylene,
J. Am. Chem. Soc., 1964, 86, 3930. [all data]
Anderson, Kollman, et al., 1979
Anderson, G.M., III; Kollman, P.A.; Domelsmith, L.N.; Houk, K.N.,
Methoxy group nonplanarity in o-dimethoxybenzenes. Simple predictive models for conformations and rotational barriers in alkoxyaromatics,
J. Am. Chem. Soc., 1979, 101, 2344. [all data]
Domelsmith and Houk, 1978
Domelsmith, L.N.; Houk, K.N.,
Photoelectron spectroscopic studies of hallucinogens: The use of ionization potentials in QSAR,
NIDA Res. Monogr., 1978, 22, 423. [all data]
Mori, Ogawa, et al., 1992
Mori, Y.; Ogawa, Y.; Shinoda, H.; Kitagawa, T.,
Two competing fragmentation processes in dimethoxybenzenes depending on their positional isomers: Elimination of CH3 and CHnO (n = 1-3) and formation of methoxycyclopentadienyl and protonated phenol ions,
Org. Mass Spectrom., 1992, 27, 578. [all data]
Tait, Shannon, et al., 1962
Tait, J.M.S.; Shannon, T.W.; Harrison, A.G.,
The structure of substituted C7 ions from benzyl derivatives at the appearance potential threshold,
J. Am. Chem. Soc., 1962, 84, 4. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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