3-Heptanone
- Formula: C7H14O
- Molecular weight: 114.1855
- IUPAC Standard InChIKey: NGAZZOYFWWSOGK-UHFFFAOYSA-N
- CAS Registry Number: 106-35-4
- 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: n-Butyl ethyl ketone; Butyl ethyl ketone; Ethyl butyl ketone; Heptan-3-one; n-C4H9COC2H5; Aethylbutylketon; Eptan-3-one; Ethyl n-butyl ketone; Ethylbutylcetone; Ethylbutylketon; Etilbutilchetone; Heptan-3-on; n-Heptan-3-one; 3-Oxoheptane; NSC 8448
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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 | VF-5 MS | VF-5 MS | OV-101 | SPB-5 | HP-5 |
Column length (m) | 60. | 60. | 25. | 60. | 30. |
Carrier gas | Helium | Helium | Nitrogen | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.20 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | 0.25 |
Tstart (C) | 30. | 30. | 40. | 40. | 50. |
Tend (C) | 260. | 260. | 240. | 230. | 300. |
Heat rate (K/min) | 2. | 2. | 6. | 3. | 5. |
Initial hold (min) | 5. | 5. | |||
Final hold (min) | 28. | 28. | 5. | 5. | |
I | 886. | 889. | 871. | 886. | 886. |
Reference | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Zenkevich, Eliseenkov, et al., 2011 | Vasta, Ratel, et al., 2007 | Figuérédo, Cabassu, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | Methyl Silicone | HP-5 | Cross-Linked Methylsilicone | DB-5 |
Column length (m) | 30. | 60. | 25. | 60. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 35. | 40. | 35. | 35. | 40. |
Tend (C) | 200. | 220. | 200. | 225. | 160. |
Heat rate (K/min) | 3. | 5. | 6. | 4. | 2. |
Initial hold (min) | 5. | 10. | 2. | 3. | 5. |
Final hold (min) | |||||
I | 887. | 869.42 | 888. | 865. | 890. |
Reference | Isidorov, Purzynska, et al., 2006 | Baraldi, Rapparini, et al., 1999 | Larsen and Frisvad, 1995 | Bravo and Hotchkiss, 1993 | Macku and Shibamoto, 1991 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | OV-101 | DB-1 | DB-1 |
Column length (m) | 50. | 50. | 50. |
Carrier gas | |||
Substrate | |||
Column diameter (mm) | 0.28 | 0.32 | 0.32 |
Phase thickness (μm) | |||
Tstart (C) | 80. | 0. | 50. |
Tend (C) | 200. | 250. | 250. |
Heat rate (K/min) | 2. | 3. | 3. |
Initial hold (min) | |||
Final hold (min) | |||
I | 869. | 860. | 862. |
Reference | Anker, Jurs, et al., 1990 | Habu, Flath, et al., 1985 | 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.
Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
Leffingwell Rep., 2011, 4, 1-17. [all data]
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]
Vasta, Ratel, et al., 2007
Vasta, V.; Ratel, J.; Engel, E.,
Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals,
J. Agric. Food Chem., 2007, 55, 12, 4630-4639, https://doi.org/10.1021/jf063432n
. [all data]
Figuérédo, Cabassu, et al., 2006
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B.,
Studies of Mediterranean oregano populations. VIII. Chemical composition of essential oils of oreganos of various origins,
Flavour Fragr. J., 2006, 21, 1, 134-139, https://doi.org/10.1002/ffj.1543
. [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]
Baraldi, Rapparini, et al., 1999
Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P.,
Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees,
Phys. Chem. Earth, 1999, 24, 6, 729-732, https://doi.org/10.1016/S1464-1909(99)00073-8
. [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]
Bravo and Hotchkiss, 1993
Bravo, A.; Hotchkiss, J.H.,
Identification of volatile compounds resulting from the thermal oxidation of polyethylene,
J. Appl. Polym. Sci., 1993, 47, 10, 1741-1748, https://doi.org/10.1002/app.1993.070471004
. [all data]
Macku and Shibamoto, 1991
Macku, C.; Shibamoto, T.,
Headspace volatile compounds formed from heated corn oil and corn oil with glycine,
J. Agric. Food Chem., 1991, 39, 7, 1265-1269, https://doi.org/10.1021/jf00007a014
. [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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