2,5-Octanedione
- Formula: C8H14O2
- Molecular weight: 142.1956
- IUPAC Standard InChI: InChI=1S/C8H14O2/c1-3-4-8(10)6-5-7(2)9/h3-6H2,1-2H3
- IUPAC Standard InChIKey: SPDFSSLYVRCMDZ-UHFFFAOYSA-N
- CAS Registry Number: 3214-41-3
- 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: octane-2,5-dione
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IR Spectrum
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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | SRD/NIST Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | EPA-IR VAPOR PHASE LIBRARY |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, 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
View image of digitized spectrum (can be printed in landscape orientation).
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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 | NIST Mass Spectrometry Data Center, 1994 |
| NIST MS number | 135353 |
Gas Chromatography
Go To: Top, IR Spectrum, 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Mega 5MS | 980. | Condurso, Verzera, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 983. | Beaulieu and Grimm, 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1319. | Condurso, Verzera, et al., 2006 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 960. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 220. C @ 2. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 980. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | HP-5 MS | 985. | Xie, Sun, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C |
| Capillary | HP-5 MS | 986. | Xie, Sun, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C |
References
Go To: Top, IR Spectrum, 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.
Condurso, Verzera, et al., 2006
Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S.,
The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry,
Planta Medica, 2006, 72, 10, 924-928, https://doi.org/10.1055/s-2006-946679
. [all data]
Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768
. [all data]
Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y.,
Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods,
Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h
. [all data]
Xie, Sun, et al., 2008
Xie, J.; Sun, B.; Zheng, F.; Wang, S.,
Volatile flavor constituents in roasted pork of mini-pig,
Food Chem., 2008, 109, 3, 506-514, https://doi.org/10.1016/j.foodchem.2007.12.074
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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