Benzene, 1,2-dimethoxy-
- Formula: C8H10O2
- Molecular weight: 138.1638
- IUPAC Standard InChI: InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
- IUPAC Standard InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
- CAS Registry Number: 91-16-7
- 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, o-dimethoxy-; o-Dimethoxybenzene; O,O-Dimethyl catechol; Pyrocatechol dimethyl ether; Veratrol; Veratrole; 1,2-Dimethoxybenzene; Dimethylether pyrokatechinu; Orthodimethoxybenzene; 2-Methoxyanisole; Catechol dimethyl ether; NSC 16934; Methylguaiacol; 1,2-Dimethoxybenzene (veratroI); 1,2-Dimethoxybenzene (veratrole); 1,2-Dimethoxybenzene (Veratrol)
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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 evaluated as indicated in comments:
L - Sharon G. Lias
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 7.8 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.8 | PE | Domelsmith and Houk, 1978 | LLK |
| 7.8 ± 0.15 | CTS | Voigt and Reid, 1964 | RDSH |
| 8.17 | PE | Anderson, Kollman, et al., 1979 | Vertical value; LLK |
| 7.8 | PE | Domelsmith and Houk, 1978 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H5+ | 12.7 | CH3+CO+H2O | EI | Mori, Ogawa, et al., 1992 | LL |
| C6H7O+ | 12.2 | CH3+CO | EI | Mori, Ogawa, et al., 1992 | LL |
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.
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]
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]
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]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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