Isophorone
- Formula: C9H14O
- Molecular weight: 138.2069
- IUPAC Standard InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
- CAS Registry Number: 78-59-1
- 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: 2-Cyclohexen-1-one, 3,5,5-trimethyl-; α-Isophoron; α-Isophorone; Isoacetophorone; Isoforon; Isophoron; 3,5,5-Trimethyl-2-cyclohexenone; 3,5,5-Trimethylcyclohexen-2-one-1; 3,5,5-Trimethylcyclohex-2-enone; Isoforone; Izoforon; NCI-C55618; 1,1,3-Trimethyl-3-cyclohexene-5-one; 3,5,5-Trimethyl-2-cyclohexen-1-on; 3,5,5-Trimethyl-2-cyclohexen-1-one; 3,5,5-Trimethyl-2-cyclohexene-1-one; 3,5,5-Trimetil-2-cicloesen-1-one; 3,3,5-Trimethyl-2-cyclohexen-1-one; 3,5,5-trimethylcyclohex-2-en-1-one; NSC 403657
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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 | TR-5 MS | SLB-5 MS | SLB-5 MS | Polydimethyl siloxane with 5 % Ph groups |
Column length (m) | 15. | 15. | 30. | 30. | |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
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) | 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 mion) 15 0C/min -> 240 0C (10 min) | not specified | not specified | not specified |
I | 1111. | 1067. | 1118. | 1130. | 1118. |
Reference | Kurashov, Mitrukova, et al., 2014 | Kurashov, Krylova, et al., 2013 | Mondello, 2012 | Mondello, 2012 | Robinson, Adams, et al., 2012 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Polydimethyl siloxane with 5 % Ph groups | HP-5 | HP-5 | DB-5 MS | HP-5 MS |
Column length (m) | 50. | 30. | 30. | 30. | |
Carrier gas | Helium | Helium | Hydrogen | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 1.05 | 0.25 | 0.25 | 0.25 | |
Program | not specified | 40 0C (10 min) 5 0C/min -> 200 0C 15 0C/min -> 250 0C (10 min) | not specified | 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) | 50 0C (15 min) 2 0C/min -> 150 0C (10 min) 2 0C/min -> 220 0C (20 min) |
I | 1137. | 1138. | 1080. | 1134. | 1132. |
Reference | Robinson, Adams, et al., 2012 | Ventanas, Estevez, et al., 2008 | Zhao, Li, et al., 2008 | Cajka, Hajslova, et al., 2007 | Chuang, Lee, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5MS | CP Sil 8 CB | CP Sil 5 CB | SE-54 |
Column length (m) | 26. | 30. | 60. | 50. | 25. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.32 | 0.31 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | 60C(5min) => 6C/min => 200C => 15C/min => 250C(5min) | 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min) | not specified | 30C => 55C/min => 85C => 1C/min => 145C => 3C/min => 250C | not specified |
I | 1135. | 1118. | 1138. | 1097. | 1116. |
Reference | Baroni, Nores, et al., 2006 | Ansorena, Gimeno, et al., 2001 | Duckham, Dodson, et al., 2001 | Guyot, Scheirman, et al., 1999 | Ding, Deng, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | SE-54 | CP Sil 5 CB | HP-1 | SE-30 |
Column length (m) | 25. | 50. | 25. | 60. |
Carrier gas | He | N2 | ||
Substrate | ||||
Column diameter (mm) | 0.31 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 1.2 | 0.25 | ||
Program | not specified | 30C => 55C/min => 85C => 1C/min => 145C => 3C/min => 250C | 30 0C (4 min) 6 K/min -> 200 0C 15 K/min -> 250 0C (20 min) | 50C(8min) => 3C/min => 150C => 35C/min => 275C (10min) |
I | 1117. | 1099. | 1074. | 1088. |
Reference | Ding, Deng, et al., 1998 | Guyot, Bouseta, et al., 1998 | Rowland, Blackman, et al., 1995 | Ibrahim and Suffet, 1988 |
Comment | 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]
Kurashov, Krylova, et al., 2013
Kurashov, E.A.; Krylova, Yu.V.; Mitrukova, G.G.,
Variations in component composition of essential oil of Potamogeton pusillus (Potamogetonaceae) dirong vegetation,
Plant Resources (Rastitel'nye Resursy), 2013, 000-000. [all data]
Mondello, 2012
Mondello, L.,
HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis)
in Shimadzu GC-GC application compendium of comprehensive 2D GC, Vol. 1-5, Shimadzu Corp., 2012, 1-29. [all data]
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [all data]
Ventanas, Estevez, et al., 2008
Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J.,
Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED,
Meat Sci., 2008, 79, 1, 172-180, https://doi.org/10.1016/j.meatsci.2007.08.011
. [all data]
Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0
. [all data]
Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E.,
Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles,
J. Sep. Sci., 2007, 30, 4, 534-546, https://doi.org/10.1002/jssc.200600413
. [all data]
Chuang, Lee, et al., 2007
Chuang, P.-H.; Lee, C.-W.; Chou, J.-Y.; Murugan, M.; Shieh, B.-J.; Chen, H.-M.,
Anti-fungal activity of crude extracts and essential oil of Moringa oleifera Lam,
Bioresource Technol., 2007, 98, 1, 232-236, https://doi.org/10.1016/j.biortech.2005.11.003
. [all data]
Baroni, Nores, et al., 2006
Baroni, M.V.; Nores, M.L.; Diaz, M.D.P.; Chiabrando, G.A.; Fassano, J.P.; Costa, C.; Wunderlin, D.A.,
Determination of Volatile Organic Compound Patterns Characteristic of Five Unifloral Honey by Solid-Phase Microextraction-Gas Chromatography-Mass Spectrometry Coupled to Chemometrics,
J. Agric. Food Chem., 2006, 54, 19, 7235-7241, https://doi.org/10.1021/jf061080e
. [all data]
Ansorena, Gimeno, et al., 2001
Ansorena, D.; Gimeno, O.; Astiasarán, I.; Bello, J.,
Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona,
Food Res. Int., 2001, 34, 1, 67-75, https://doi.org/10.1016/S0963-9969(00)00133-2
. [all data]
Duckham, Dodson, et al., 2001
Duckham, S.C.; Dodson, A.T.; Bakker, J.; Ames, J.M.,
Volatile flavour components of baked potato flesh. A comparison of eleven potato cultivars,
Nahrung/Food, 2001, 45, 5, 317-323, https://doi.org/10.1002/1521-3803(20011001)45:5<317::AID-FOOD317>3.0.CO;2-4
. [all data]
Guyot, Scheirman, et al., 1999
Guyot, C.; Scheirman, V.; Collin, S.,
Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea,
Food Chem., 1999, 64, 1, 3-11, https://doi.org/10.1016/S0308-8146(98)00122-8
. [all data]
Ding, Deng, et al., 1998
Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y.,
Analysis of volatile components in ox feces by capillary gas chromatography,
Beijing Daxue Xuebao Ziran Kexueban, 1998, 34, 6, 720-725. [all data]
Guyot, Bouseta, et al., 1998
Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S.,
Floral origin markers of chestnut and lime tree honeys,
J. Agric. Food Chem., 1998, 46, 2, 625-633, https://doi.org/10.1021/jf970510l
. [all data]
Rowland, Blackman, et al., 1995
Rowland, C.Y.; Blackman, A.J.; D'Arcy, B.R.; Rintoul, G.B.,
Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves,
J. Agric. Food Chem., 1995, 43, 3, 753-763, https://doi.org/10.1021/jf00051a036
. [all data]
Ibrahim and Suffet, 1988
Ibrahim, E.A.; Suffet, I.H.,
Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water,
J. Chromatogr., 1988, 454, 217-232, https://doi.org/10.1016/S0021-9673(00)88615-X
. [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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