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, custom temperature program
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 | DB-5 | Methyl Silicone | Methyl Silicone | Methyl Silicone | HP-1 |
Column length (m) | 60. | 60. | |||
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | |||
Phase thickness (μm) | 1.00 | 1.0 | |||
Program | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | not specified | -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) | not specified | not specified |
I | 878. | 853. | 855. | 868. | 852. |
Reference | Miyazaki, Plotto, et al., 2011 | Feng and Mu, 2007 | Blunden, Aneja, et al., 2005 | Hadorn, Eberhard, et al., 2005 | Junkes, Amboni, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | Polydimethyl siloxane | Methyl Silicone | HP-5 | SPB-1 |
Column length (m) | 50. | 60. | |||
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.53 | |||
Phase thickness (μm) | 0.52 | 5. | |||
Program | not specified | not specified | not specified | 35 0C 10 0C/min -> 200 0C (20 min) 5 0C/min -> 230 0C (50 min) | 40C(6min) => 5C/min => 80C => 10C/min => 200C |
I | 853. | 852. | 853. | 877. | 857. |
Reference | Vinogradov, 2004 | Junkes, Castanho, et al., 2003 | Estrada and Gutierrez, 1999 | Timón, Ventanas, et al., 1998 | Flanagan, Streete, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | SPB-1 | SPB-1 | OV-1 |
Column length (m) | 60. | 60. | |
Carrier gas | Helium | Helium | |
Substrate | |||
Column diameter (mm) | 0.53 | 0.53 | |
Phase thickness (μm) | 5.0 | 5.0 | |
Program | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C | not specified | not specified |
I | 857. | 857. | 857. |
Reference | Strete, Ruprah, et al., 1992 | Strete, Ruprah, et al., 1992 | Ramsey and Flanagan, 1982 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Miyazaki, Plotto, et al., 2011
Miyazaki, T.; Plotto, A.; Goodner, K.; Gmitter F.G.,
Distribution of aroma volatile compounds in tangerine hybrids and proposed inheritance,
J. Sci. Food Agric., 2011, 91, 3, 449-460, https://doi.org/10.1002/jsfa.4205
. [all data]
Feng and Mu, 2007
Feng, H.; Mu, L.-L.,
Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index,
Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]
Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A.,
Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina,
Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053
. [all data]
Hadorn, Eberhard, et al., 2005
Hadorn, R.; Eberhard, P.; Guggisberg, D.; Piccinali, P.; Schlichtherle-Cerny, H.,
An alternative surface culture for salami
in 51st International Congress of Meat Science and Technology, August 7-12, 2005, Baltimore, MD USA, 2005, 1041-1045. [all data]
Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F.,
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity,
J. Braz. Chem. Soc., 2004, 15, 2, 183-189, https://doi.org/10.1590/S0103-50532004000200005
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0
. [all data]
Timón, Ventanas, et al., 1998
Timón, M.L.; Ventanas, J.; Martín, L.; Tejeda, J.F.; García, C.,
Volatile compounds in supercritical carbon dioxide extracts of Iberian ham,
J. Agric. Food Chem., 1998, 46, 12, 5143-5150, https://doi.org/10.1021/jf980652v
. [all data]
Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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