Benzene, 1-methyl-3-(1-methylethyl)-
- Formula: C10H14
- Molecular weight: 134.2182
- IUPAC Standard InChIKey: XCYJPXQACVEIOS-UHFFFAOYSA-N
- CAS Registry Number: 535-77-3
- 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: m-Cymene; β-Cymene; m-Cymol; m-Isopropyltoluene; m-Methylisopropylbenzene; 1-Isopropyl-3-methylbenzene; 1-Methyl-3-isopropylbenzene; 1-Methyl-3-(1-methylethyl)-benzene; 3-Methyl-1-isopropylbenzene; meta-Cymene; 3-Isopropyltoluene; NSC 73975
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Van Den Dool and Kratz 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 | SPB-5 | DB-5 | 5 % Phenyl methyl siloxane | HP-5MS | HP-5 |
Column length (m) | 60. | 60. | 25. | 20. | 30. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 60. | 60. | 60. |
Tend (C) | 230. | 260. | 280. | 240. | 250. |
Heat rate (K/min) | 3. | 4. | 3. | 5. | 10. |
Initial hold (min) | 2. | 2. | 4. | 2. | |
Final hold (min) | 10. | 10. | 20. | 15. | 10. |
I | 1029. | 1033. | 1026. | 1023. | 1033. |
Reference | Engel and Ratel, 2007 | Methven L., Tsoukka M., et al., 2007 | Djarri, Medjroubi, et al., 2006 | Kallio, Jussila, et al., 2006 | Zhao J.Y., Liu J.M., et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | RTX-1 | DB-5 | OV-101 | SPB-5 |
Column length (m) | 25. | 60. | 30. | 80. | 60. |
Carrier gas | He | He | He | N2 | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.22 | 0.25 | 0.22 | 0.32 |
Phase thickness (μm) | 0.4 | 0.25 | 1. | 1. | |
Tstart (C) | 80. | 60. | 50. | 30. | 40. |
Tend (C) | 270. | 230. | 200. | 130. | 200. |
Heat rate (K/min) | 10. | 2. | 2.5 | 1. | 3. |
Initial hold (min) | 5. | ||||
Final hold (min) | 45. | 2. | |||
I | 1013. | 1010. | 1026.9 | 1006.5 | 1028. |
Reference | Ziegenbein, Hanssen, et al., 2006 | Cavalli, Tomi, et al., 2003 | Xu, van Stee, et al., 2003 | Yin, Liu, et al., 2001 | Verdier-Metz., Coulon, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | PONA | PONA | Methyl Silicone | DB-5 | Ultra-1 |
Column length (m) | 50. | 50. | 25. | 30. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.2 | 0.2 | 0.2 | 0.25 | |
Phase thickness (μm) | 0.5 | 0.5 | 0.3 | ||
Tstart (C) | 35. | 35. | 40. | 50. | -40. |
Tend (C) | 220. | 220. | 200. | 250. | 230. |
Heat rate (K/min) | 1. | 1. | 2. | 4. | 4. |
Initial hold (min) | 0.5 | 0.5 | |||
Final hold (min) | 8. | 8. | |||
I | 1005.2 | 1005.9 | 1023. | 1026. | 1004. |
Reference | Martos, Saraullo, et al., 1997 | Martos, Saraullo, et al., 1997 | Píry, Príbela, et al., 1995 | Gómez, Ledbetter, et al., 1993 | Olson, Sinkevitch, et al., 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Petrocol DH | Petrocol DH | Petrocol DH | DB-5 | Ultra-1 |
Column length (m) | 100. | 100. | 100. | 60. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.22 |
Phase thickness (μm) | 0.5 | 0.5 | 0.5 | 1. | 0.33 |
Tstart (C) | 30. | 30. | 30. | 40. | -30. |
Tend (C) | 220. | 220. | 220. | 220. | 240. |
Heat rate (K/min) | 1. | 1. | 1. | 3. | 1. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 1007.4 | 1007.84 | 1008. | 1023. | 1003.40 |
Reference | White, Douglas, et al., 1992 | White, Douglas, et al., 1992 | White, Hackett, et al., 1992 | Le Quere and Latrasse, 1990 | Haynes and Pitzer, 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Ultra-1 | Ultra-1 | Ultra-2 | Ultra-2 | Ultra-2 |
Column length (m) | 50. | 50. | 50. | 50. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.22 | 0.22 |
Phase thickness (μm) | 0.33 | 0.33 | 0.33 | 0.33 | 0.33 |
Tstart (C) | -30. | -30. | -30. | -30. | -30. |
Tend (C) | 240. | 240. | 240. | 240. | 240. |
Heat rate (K/min) | 2. | 3. | 1. | 2. | 3. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 1006.35 | 1008.12 | 1019.92 | 1023.11 | 1025.18 |
Reference | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | OV-101 |
Column length (m) | 108. |
Carrier gas | |
Substrate | |
Column diameter (mm) | 0.25 |
Phase thickness (μm) | 0.2 |
Tstart (C) | 35. |
Tend (C) | 200. |
Heat rate (K/min) | 1. |
Initial hold (min) | |
Final hold (min) | |
I | 1007. |
Reference | Hayes and Pitzer, 1981 |
Comment | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
. [all data]
Methven L., Tsoukka M., et al., 2007
Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S.,
Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar),
J. Agric. Food Chem., 2007, 55, 4, 1427-1436, https://doi.org/10.1021/jf0625611
. [all data]
Djarri, Medjroubi, et al., 2006
Djarri, L.; Medjroubi, K.; Akkal, S.; Elomri, A.; Seguin, E.; Vérité, P.,
Composition of the essential oil of aerial parts of an endemic species of the Apiaceae of Algeria, Daucus reboudii Coss.,
Flavour Fragr. J., 2006, 21, 4, 647-649, https://doi.org/10.1002/ffj.1636
. [all data]
Kallio, Jussila, et al., 2006
Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T.,
Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest,
J. Chromatogr. A, 2006, 1125, 2, 234-243, https://doi.org/10.1016/j.chroma.2006.05.050
. [all data]
Zhao J.Y., Liu J.M., et al., 2006
Zhao J.Y.; Liu J.M.; Zhang X.Y.; Liu Z.J.; Tsering T.; Zhong Y.; Nan P.,
Chemical composition of the volatiles of three wild Bergenia species from western China,
Flavour Fragr. J., 2006, 21, 3, 431-434, https://doi.org/10.1002/ffj.1689
. [all data]
Ziegenbein, Hanssen, et al., 2006
Ziegenbein, F.C.; Hanssen, H.-P.; König, W.A.,
Chemical constituents of the essential oils of three wood-rotting fungi,
Flavour Fragr. J., 2006, 21, 5, 813-816, https://doi.org/10.1002/ffj.1732
. [all data]
Cavalli, Tomi, et al., 2003
Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J.,
Composition and chemical variability of the bark oil of Cedrelopsis grevei H. Baillon from Madagascar,
Flavour Fragr. J., 2003, 18, 6, 532-538, https://doi.org/10.1002/ffj.1263
. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Yin, Liu, et al., 2001
Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M.,
Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography,
J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4
. [all data]
Verdier-Metz., Coulon, et al., 1998
Verdier-Metz., I.; Coulon, J.-B.; PPradel, P.; Viallon, C.; Berdague, J.-L.,
Effect of forage conservation (hay or silage) and cow breed on the coagulation properties of milks and on the characteristics of ripened cheeses,
J. Dairy Res., 1998, 65, 1, 9-21, https://doi.org/10.1017/S0022029997002616
. [all data]
Martos, Saraullo, et al., 1997
Martos, P.A.; Saraullo, A.; Pawliszyn, J.,
Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air,
Anal. Chem., 1997, 69, 3, 402-408, https://doi.org/10.1021/ac960633p
. [all data]
Píry, Príbela, et al., 1995
Píry, J.; Príbela, A.; Durcanská, J.; Farkas, P.,
Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods,
Food Chem., 1995, 54, 1, 73-77, https://doi.org/10.1016/0308-8146(95)92665-7
. [all data]
Gómez, Ledbetter, et al., 1993
Gómez, E.; Ledbetter, C.A.; Hartsell, P.L.,
Volatile compounds in apricot, plum, and their interspecific hybrids,
J. Agric. Food Chem., 1993, 41, 10, 1669-1676, https://doi.org/10.1021/jf00034a029
. [all data]
Olson, Sinkevitch, et al., 1992
Olson, K.L.; Sinkevitch, R.M.; Sloane, T.M.,
Speciation and Quantitation of Hydrocarbons in Gasoline Engine Exhaust,
J. Chromatogr. Sci., 1992, 30, 12, 500-508, https://doi.org/10.1093/chromsci/30.12.500
. [all data]
White, Douglas, et al., 1992
White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R.,
Characterization of synthetic gasoline from the chloromethane-zeolite reaction,
Energy Fuels, 1992, 6, 1, 76-82, https://doi.org/10.1021/ef00031a012
. [all data]
White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [all data]
Le Quere and Latrasse, 1990
Le Quere, J.-L.; Latrasse, A.,
Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.),
J. Agric. Food Chem., 1990, 38, 1, 3-10, https://doi.org/10.1021/jf00091a001
. [all data]
Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W.,
Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504
. [all data]
Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W.,
Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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