Hydroperoxide, 1-ethylbutyl
- Formula: C6H14O2
- Molecular weight: 118.1742
- IUPAC Standard InChI: InChI=1S/C6H14O2/c1-3-5-6(4-2)8-7/h6-7H,3-5H2,1-2H3
- IUPAC Standard InChIKey: NMNOLZYZNVYLRJ-UHFFFAOYSA-N
- CAS Registry Number: 24254-56-6
- 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: 3-Hexyl hydroperoxide; 1-Ethylbutyl hydroperoxide; 3-Hydroperoxyhexane
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Condensed phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°liquid | -969.6 | kcal/mol | Ccb | Pritzkow and Muller, 1956 | Corresponding ΔfHºliquid = -72.9 kcal/mol (simple calculation by NIST; no Washburn corrections) |
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 by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H13+ | 9.9 ± 0.1 | ? | EI | Burgess, SenSharma, et al., 1968 | |
| C6H13O+ | 9.3 ± 0.1 | OH | EI | Burgess, SenSharma, et al., 1968 | |
| C6H13O2+ | 9.6 ± 0.1 | H | EI | Burgess, SenSharma, et al., 1968 |
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. |
|---|---|
| Origin | J.Polzer ET AL.J.Chromatogr.,653,283(1993) |
| NIST MS number | 281600 |
Gas Chromatography
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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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 8 CB | 965. | Facey, Porter, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 80. C @ 5. min, 3. K/min, 200. C @ 5. min |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Pritzkow and Muller, 1956
Pritzkow, W.; Muller, K.A.,
Uber die energetische stellung der organischen hydroperoxyde und die o-o-bindungsenergie,
Chem. Ber., 1956, 89, 2318-2321. [all data]
Burgess, SenSharma, et al., 1968
Burgess, A.R.; SenSharma, D.K.; White, M.J.D.,
The mass spectrometry of some alkyl peroxy radicals and related alkyl hydroperoxides,
Advan. Mass Spectrom., 1968, 4, 345. [all data]
Facey, Porter, et al., 2005
Facey, P.C.; Porter, R.B.R.; Reese, P.B.; Williams, L.A.D.,
Biological activity and chemical composition of the essential oil from Jamaican Hyptis verticillata Jacq.,
J. Agric. Food Chem., 2005, 53, 12, 4774-4777, https://doi.org/10.1021/jf050008y
. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy ΔcH°liquid Enthalpy of combustion of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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