1-Propene, 3-methoxy-
- Formula: C4H8O
- Molecular weight: 72.1057
- IUPAC Standard InChI: InChI=1S/C4H8O/c1-3-4-5-2/h3H,1,4H2,2H3
- IUPAC Standard InChIKey: FASUFOTUSHAIHG-UHFFFAOYSA-N
- CAS Registry Number: 627-40-7
- 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: Ether, allyl methyl; Allyl methyl ether; Methyl allyl ether; Methyl 2-propenyl ether; 1-Methoxy-2-propene; 3-Methoxypropene; 4-Oxapent-1-ene; CH2=CHCH2OCH3; 3-Methoxy-1-propene
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Gas phase ion energetics data
Go To: Top, 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:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C4H8O+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.56 | EI | Holmes and Lossing, 1986 | LBLHLM |
| 9.84 ± 0.05 | PE | McAlduff, Caramella, et al., 1978 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2H5O+ | 10.74 ± 0.05 | C2H3 | EI | Holmes and Lossing, 1984 | LBLHLM |
De-protonation reactions
C4H7O- + =
By formula: C4H7O- + H+ = C4H8O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 388.7 ± 4.1 | kcal/mol | G+TS | Dahlke and Kass, 1991 | gas phase; Between H2O, furan. Reprotonation site uncertain; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 382.0 ± 4.0 | kcal/mol | IMRB | Dahlke and Kass, 1991 | gas phase; Between H2O, furan. Reprotonation site uncertain; B |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 529. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Holmes and Lossing, 1986
Holmes, J.L.; Lossing, F.P.,
Title unavailable,
Personal communication to S.G. Lias, 1986. [all data]
McAlduff, Caramella, et al., 1978
McAlduff, E.J.; Caramella, P.; Houk, K.N.,
Photoelectron spectra of 3-substituted cyclopentenes. Correlations between ionization potentials and cycloaddition regioselectivity,
J. Am. Chem. Soc., 1978, 100, 105. [all data]
Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P.,
Heats of formation of organic radicals from appearance energies,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]
Dahlke and Kass, 1991
Dahlke, G.D.; Kass, S.R.,
Substituent Effects in the Gas Phase - 1-Substituted Allyl Anions,
J. Am. Chem. Soc., 1991, 113, 15, 5566, https://doi.org/10.1021/ja00015a008
. [all data]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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