4-Heptanone
- Formula: C7H14O
- Molecular weight: 114.1855
- IUPAC Standard InChIKey: HCFAJYNVAYBARA-UHFFFAOYSA-N
- CAS Registry Number: 123-19-3
- 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: Butyrone; Dipropyl ketone; GBL; Propyl ketone; (n-C3H7)2CO; Heptan-4-one; Di-n-propyl ketone; UN 2710; NSC 8692
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Normal alkane RI, non-polar column, temperature ramp
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | SPB-5 | HP-5 | SPB-5 | HP-5 |
Column length (m) | 25. | 60. | 30. | 60. | |
Carrier gas | Nitrogen | He | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.20 | 0.32 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 1.00 | 0.25 | 1.0 | |
Tstart (C) | 40. | 40. | 35. | 30. | 35. |
Tend (C) | 240. | 230. | 200. | 230. | 200. |
Heat rate (K/min) | 6. | 3. | 3. | 3. | 6. |
Initial hold (min) | 5. | 5. | 2. | ||
Final hold (min) | 10. | ||||
I | 851. | 873. | 871. | 871. | 873. |
Reference | Zenkevich, Eliseenkov, et al., 2011 | Sivadier, Ratel, et al., 2009 | Isidorov, Purzynska, et al., 2006 | Sebastian, Viallon-Fernandez, et al., 2003 | Larsen and Frisvad, 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | OV-1 | OV-101 | DB-1 |
Column length (m) | 50. | 50. | 50. |
Carrier gas | H2 | ||
Substrate | |||
Column diameter (mm) | 0.32 | 0.28 | 0.32 |
Phase thickness (μm) | 0.52 | ||
Tstart (C) | 30. | 80. | 50. |
Tend (C) | 200. | 250. | |
Heat rate (K/min) | 1. | 2. | 3. |
Initial hold (min) | |||
Final hold (min) | |||
I | 848. | 857. | 850. |
Reference | Guan, Zheng, et al., 1992 | Anker, Jurs, et al., 1990 | Habu, Flath, et al., 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O.,
Gas chromatographic identification of chlorination products of aliphatic ketones,
J. Chromatogr., 2011, 1218, 21, 3291-3299, https://doi.org/10.1016/j.chroma.2010.12.056
. [all data]
Sivadier, Ratel, et al., 2009
Sivadier, G.; Ratel, J.; Engel, E.,
Latency and persistence of diet volatile biomarkers in lamb fats,
J. Agric. Food Chem., 2009, 57, 2, 645-652, https://doi.org/10.1021/jf802467q
. [all data]
Isidorov, Purzynska, et al., 2006
Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M.,
Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating,
Anal. Chim. Acta., 2006, 560, 1-2, 103-109, https://doi.org/10.1016/j.aca.2005.12.043
. [all data]
Sebastian, Viallon-Fernandez, et al., 2003
Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L.,
Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding,
Sciences des Aliments, 2003, 23, 4, 497-511, https://doi.org/10.3166/sda.23.497-511
. [all data]
Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2
. [all data]
Guan, Zheng, et al., 1992
Guan, Y.; Zheng, P.; Zhou, L.,
Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography,
J. Hi. Res. Chromatogr., 1992, 15, 1, 18-23, https://doi.org/10.1002/jhrc.1240150106
. [all data]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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