1-Hepten-3-one
- Formula: C7H12O
- Molecular weight: 112.1696
- IUPAC Standard InChI: InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3
- IUPAC Standard InChIKey: OYLCUJRJCUXQBQ-UHFFFAOYSA-N
- CAS Registry Number: 2918-13-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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- Other names: 1-Heptene-3-one
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Mass spectrum (electron ionization)
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 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 | TNO Volatile Compounds in Food - Chemical Concepts |
| NIST MS number | 250325 |
Gas Chromatography
Go To: Top, 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, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 888. | Zimmermann and Schieberle, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) |
| Capillary | SE-54 | 886. | Buettner and Schieberle, 1999 | 30. m/0.32 mm/0.25 μm, He; Program: 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C => 10C/min => 230C (10min) |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | FFAP | 1200. | Zimmermann and Schieberle, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) |
| Capillary | FFAP | 1190. | Buettner and Schieberle, 1999 | 30. m/0.32 mm/0.25 μm, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (10min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-5 MS | 876. | Watcharananun, Cadwallader, et al., 2009 | 30. m/0.25 mm/0.50 μm, Helium, 35. C @ 5. min, 6. K/min, 225. C @ 10. min |
| Capillary | DB-5 | 862. | Rouseff, Jella, et al., 2001 | 30. m/0.32 mm/0.5 μm, 6. K/min; Tstart: 35. C; Tend: 275. C |
| Capillary | Methyl Silicone | 856. | Bravo, Hotchkiss, et al., 1992 | He, 35. C @ 3. min, 4. K/min; Column length: 17. m; Column diameter: 0.32 mm; Tend: 225. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Stabilwax | 1196. | Watcharananun, Cadwallader, et al., 2009 | 30. m/0.25 mm/0.50 μm, Helium, 35. C @ 5. min, 6. K/min, 225. C @ 10. min |
References
Go To: Top, 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.
Zimmermann and Schieberle, 2000
Zimmermann, M.; Schieberle, P.,
Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin,
Eur. Food Res. Technol., 2000, 211, 3, 175-180, https://doi.org/10.1007/s002170050019
. [all data]
Buettner and Schieberle, 1999
Buettner, A.; Schieberle, P.,
Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden),
J. Agric. Food Chem., 1999, 47, 12, 5189-5193, https://doi.org/10.1021/jf990071l
. [all data]
Watcharananun, Cadwallader, et al., 2009
Watcharananun, W.; Cadwallader, K.R.; Huangrak, K.; Kim, H.; Lorjaroenphon, Y.,
Identification of predominant odorants in Thai desserts flavored by smoking with Tian Op, a traditional Thai scented candle,
J. Agric. Food Chem., 2009, 57, 3, 996-1005, https://doi.org/10.1021/jf802674c
. [all data]
Rouseff, Jella, et al., 2001
Rouseff, R.; Jella, P.; Bazemore, R.; Yang, J.-J.,
Aroma active internal standards for gas chromatography-olfactometry of grapefruit juices,
Am. Chem. Soc. Symp. Ser., 2001, 782, 73-87. [all data]
Bravo, Hotchkiss, et al., 1992
Bravo, A.; Hotchkiss, J.H.; Acree, T.E.,
Identification of ordor-active compounds resulting from thermal oxidation of polyethylene,
J. Agric. Food Chem., 1992, 40, 10, 1881-1885, https://doi.org/10.1021/jf00022a031
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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