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, 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 | TR-5 MS | Methyl Silicone | Methyl Silicone | HP-5 | Methyl Silicone |
Column length (m) | 15. | 30. | 60. | ||
Carrier gas | Helium | He | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | 1.0 | ||
Program | 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) | not specified | not specified | 60C(4min) => 1C/min => 64C => 2.5C/min => 155C => 5C/min => 250C | -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) |
I | 890. | 847. | 866. | 888. | 868. |
Reference | Kurashov, Mitrukova, et al., 2014 | Chen and Feng, 2007 | Feng and Mu, 2007 | Jordan, Martinez, et al., 2006 | Blunden, Aneja, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | HP-5 | DB-5 | HP-1 | HP-5 |
Column length (m) | 60. | 50. | 50. | 30. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 1.05 | 1.05 | 0.25 | |
Program | 33C(5min) => 2C/min => 50c => 5C/min => 225C | 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) | 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min) | not specified | 60C(4min) => 1C/min => 64C => 2.5C/min => 155C => 5C/min => 250C |
I | 860. | 889. | 889. | 865. | 888. |
Reference | Cramer, Mattinson, et al., 2005 | Garcia-Estaban, Ansorena, et al., 2004 | Garcia-Estaban, Ansorena, et al., 2004, 2 | Junkes, Amboni, et al., 2004 | Sotomayor, Martínez, 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 | SPB-5 | Polydimethyl siloxane | AT-5 | DB-5 MS |
Column length (m) | 60. | 60. | 30. | ||
Carrier gas | He | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | ||
Phase thickness (μm) | 1. | 0.25 | 1.0 | ||
Program | not specified | not specified | not specified | 50 0C 5 0C/min -> 135 0C (1 min) 5 0C/min -> 225 0C (5 min) 5 0C/min -> 260 0C | not specified |
I | 869. | 884. | 865. | 880. | 899. |
Reference | Vinogradov, 2004 | Begnaud, Pérès, et al., 2003 | Junkes, Castanho, et al., 2003 | Usai, Atzei, et al., 2003 | Luo and Agnew, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | SPB-1 | DB-5 | SPB-1 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 60. | 30. | 60. | 50. | |
Carrier gas | He | Helium | Hydrogen | ||
Substrate | |||||
Column diameter (mm) | 0.53 | 0.32 | 0.53 | 0.32 | |
Phase thickness (μm) | 5. | 1. | 5.0 | ||
Program | not specified | 40C(6min) => 5C/min => 80C => 10C/min => 200C | 0C(5min) => 60C/min => 60C (5min) => 4C/min => 250C (5min) | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C | not specified |
I | 866. | 869. | 861. | 869. | 866. |
Reference | Estrada and Gutierrez, 1999 | Flanagan, Streete, et al., 1997 | Storer, Elmore, et al., 1993 | Strete, Ruprah, et al., 1992 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI | 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.
Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V.,
Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press),
Plant Resources (Rastitel'nye Resursy), 2014, 1, 000-000. [all data]
Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [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]
Jordan, Martinez, et al., 2006
Jordan, M.J.; Martinez, R.M.; Goodner, K.L.; Baldwin, E.A.; Sotomayor, J.A.,
Seasonal variation of Thymus hyemalis Lange and Spanish Thymus vulgaris L. essential oils composition,
Ind. Crops Prod., 2006, 24, 3, 253-263, https://doi.org/10.1016/j.indcrop.2006.06.011
. [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]
Cramer, Mattinson, et al., 2005
Cramer, A.-C.J.; Mattinson, D.S.; Fellman, J.K.; Baik, B.-K.,
Analysis of volatile compounds from various types of barley cultivars,
J. Agric. Food Chem., 2005, 53, 19, 7526-7531, https://doi.org/10.1021/jf0506939
. [all data]
Garcia-Estaban, Ansorena, et al., 2004
Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J.,
Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham,
J. Sci. Food Agric., 2004, 84, 11, 1364-1370, https://doi.org/10.1002/jsfa.1826
. [all data]
Garcia-Estaban, Ansorena, et al., 2004, 2
Garcia-Estaban, M.; Ansorena, D.; Astiasarán, I.; Ruiz, J.,
Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME),
Talanta, 2004, 64, 2, 458-466, https://doi.org/10.1016/j.talanta.2004.03.007
. [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]
Sotomayor, Martínez, et al., 2004
Sotomayor, J.A.; Martínez, R.M.; García, A.J.; Jordán, M.J.,
Thymus zygis Subsp. Gracilis: watering level effect on phytomass production and essential oil quality,
J. Agric. Food Chem., 2004, 52, 17, 5418-5424, https://doi.org/10.1021/jf0496245
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L.,
Characterization of volatile effluents of livestock buildings by solid-phase microextraction,
Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349
. [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]
Usai, Atzei, et al., 2003
Usai, M.; Atzei, A.; Pintore, G.; Casanova, I.,
Composition and variability of the essential oil of Sardinian Thymus herba-barona Loisel,
Flavour Fragr. J., 2003, 18, 1, 21-25, https://doi.org/10.1002/ffj.1137
. [all data]
Luo and Agnew, 2001
Luo, J.; Agnew, M.P.,
Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes,
Environ. Technol., 2001, 22, 9, 1091-1103, https://doi.org/10.1080/09593332208618220
. [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]
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]
Storer, Elmore, et al., 1993
Storer, J.R.; Elmore, J.S.; van Emden, H.F.,
Airborne volatiles from the foliage of three cultivars of autumn flowering chrysanthemums,
Phytochemistry, 1993, 34, 6, 1489-1492, https://doi.org/10.1016/S0031-9422(00)90833-1
. [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]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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