Benzene, 1,2,3-trimethyl-
- Formula: C9H12
- Molecular weight: 120.1916
- IUPAC Standard InChIKey: FYGHSUNMUKGBRK-UHFFFAOYSA-N
- CAS Registry Number: 526-73-8
- 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: Hemimellitene; 1,2,3-Trimethylbenzene; Hemellitol; 1,2,3-TrimethyIbenzene; 1,2,3-trimethylbenzene (hemimellitene)
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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 | Polydimethyl siloxane: CP-Sil 5 CB | HP-5 MS | Petrocol DH | VF-5 MS | VF-5 MS |
Column length (m) | 60. | 30. | 100. | 60. | 60. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 1.0 | 0.25 | 0.50 | 0.25 | 0.25 |
Tstart (C) | 45. | 35. | 20. | 30. | 30. |
Tend (C) | 210. | 300. | 220. | 260. | 260. |
Heat rate (K/min) | 3.6 | 3. | 15. | 2. | 2. |
Initial hold (min) | 1.45 | 5. | 15. | ||
Final hold (min) | 2.72 | 15. | 30. | 28. | 28. |
I | 1015. | 1017. | 1009. | 1020. | 1023. |
Reference | Bramston-Cook, 2013 | Kotowska, Zalikowski, et al., 2012 | Supelco, 2012 | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | PONA | HP-5 MS | 5 % Phenyl methyl siloxane | HP-5 | SPB-5 |
Column length (m) | 50. | 30. | 30. | 60. | 60. |
Carrier gas | Nitrogen | Helium | He | He | Helium |
Substrate | |||||
Column diameter (mm) | 0.20 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.50 | 0.25 | 1. | 0.25 | 1.0 |
Tstart (C) | 35. | 50. | 40. | 30. | 30. |
Tend (C) | 200. | 280. | 250. | 260. | 230. |
Heat rate (K/min) | 2. | 4. | 7. | 2. | 3. |
Initial hold (min) | 15. | 10. | 2. | ||
Final hold (min) | 10. | 5. | 28. | ||
I | 1014. | 993. | 976. | 997.5 | 1034. |
Reference | Zhang, Ding, et al., 2009 | Zhao, Zeng, et al., 2009 | Ramirez R. and Cava R., 2007 | Leffingwell and Alford, 2005 | Sebastian, Viallon-Fernandez, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5MS | DB-5MS | BP-1 | OV-1 | OV-101 |
Column length (m) | 30. | 60. | 50. | 50. | |
Carrier gas | He | He | He | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.22 | 0.20 | |
Phase thickness (μm) | 0.25 | 0.75 | 0.50 | ||
Tstart (C) | 50. | 35. | 50. | 50. | 30. |
Tend (C) | 280. | 250. | 200. | 160. | 100. |
Heat rate (K/min) | 15. | 3. | 5. | 2. | 1. |
Initial hold (min) | 2. | 5. | 6. | ||
Final hold (min) | 10. | ||||
I | 962. | 998. | 1019. | 1005. | 1000. |
Reference | Damon, Hernández, et al., 2002 | Fernando and Grün, 2001 | Health Safety Executive, 2000 | Orav, Kailas, et al., 1999 | Orav, Kailas, et al., 1999, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | DB-5 MS | DB-1 | CP Sil 5 CB | OV-101 |
Column length (m) | 30. | 30. | 60. | 25. | 50. |
Carrier gas | He | Helium | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 1.2 | 0.45 | 0.5 | |
Tstart (C) | 35. | 50. | 30. | 0. | 50. |
Tend (C) | 300. | 250. | 240. | 320. | 250. |
Heat rate (K/min) | 10. | 4. | 3. | 3. | 4. |
Initial hold (min) | 2. | 10. | 5. | ||
Final hold (min) | 10. | 10. | |||
I | 1028.2 | 966. | 1016. | 1000. | 981. |
Reference | Wang and Fingas, 1995 | Gomez and Ledbetter, 1994 | Ciccioli, Cecinato, et al., 1992 | Hartgers, Damste, et al., 1992 | Misharina, Golovnya, et al., 1991 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Packed |
---|---|---|---|
Active phase | OV-101 | SE-30 | Apiezon L |
Column length (m) | 54. | 50. | 2. |
Carrier gas | Helium | He | |
Substrate | Chromosorb G-AW-DMCS | ||
Column diameter (mm) | 0.26 | 0.5 | |
Phase thickness (μm) | |||
Tstart (C) | 50. | 40. | 25. |
Tend (C) | 240. | 170. | |
Heat rate (K/min) | 5. | 3. | 10. |
Initial hold (min) | 0. | 3. | |
Final hold (min) | 0. | ||
I | 1010. | 1007. | 976. |
Reference | Zenkevich and Ventura, 1991 | Heydanek and McGorrin, 1981 | Dahlmann, Köser, et al., 1979 |
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.
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Kotowska, Zalikowski, et al., 2012
Kotowska, U.; Zalikowski, M.; Isidorov, V.A.,
HS-SPME/GC-MS analysis of volatile and semi-volatile organic compounds emitted from municipal sewage sludge,
Environ. Monit. Asses., 2012, 184, 5, 2893-2907, https://doi.org/10.1007/s10661-011-2158-8
. [all data]
Supelco, 2012
Supelco, CatalogNo. 24160-U,
Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]
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]
Zhang, Ding, et al., 2009
Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T.,
Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline,
Chromatographia, 2009, 70, 3/4, 511-518, https://doi.org/10.1365/s10337-009-1174-0
. [all data]
Zhao, Zeng, et al., 2009
Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T.,
Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods,
J. Sep. Sci., 2009, 32, 4, 660-670, https://doi.org/10.1002/jssc.200800484
. [all data]
Ramirez R. and Cava R., 2007
Ramirez R.; Cava R.,
Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes,
J. Agric. Food Chem., 2007, 55, 5, 1923-1931, https://doi.org/10.1021/jf062810l
. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Sebastian, Viallon-Fernandez, et al., 2003
Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L.,
Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding,
Sciences des Aliments, 2003, 23, 4, 497-511, https://doi.org/10.3166/sda.23.497-511
. [all data]
Damon, Hernández, et al., 2002
Damon, A.A.; Hernández, A.S.; Rojas, J.C.,
Analysis of the fragrance produced by the epiphytic orchid Anathallis (Pleurothallis) racemiflora (orchidaceae) in the Soconusco region, Chiapas, Mexico,
Lindleyana, 2002, 17, 2, 93-97. [all data]
Fernando and Grün, 2001
Fernando, L.N.; Grün, I.U.,
Headspace-SPME analysis of volatiles of the ridge gourd (Luffa acutangula) and bitter gourd (Momordica charantia) flowers,
Flavour Fragr. J., 2001, 16, 4, 289-293, https://doi.org/10.1002/ffj.999
. [all data]
Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]
Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J.,
Composition of the oil from waste tires. 2. Fraction boiling at 160-180 0C,
Proc. Estonian Acad. Sci. Chem., 1999, 48, 3, 136-140. [all data]
Orav, Kailas, et al., 1999, 2
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J.,
Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C,
Proc. Estonian Acad. Sci. Chem., 1999, 48, 1, 30-39. [all data]
Wang and Fingas, 1995
Wang, Z.; Fingas, M.,
Differentiation of the source of spilled oil and monitoring of the oil weathering process using gas chromatography-mass spectrometry,
J. Chromatogr. A, 1995, 712, 2, 321-343, https://doi.org/10.1016/0021-9673(95)00546-Y
. [all data]
Gomez and Ledbetter, 1994
Gomez, E.; Ledbetter, C.A.,
Comparative study of the aromatic profiles of two different plum species: Prunus salicina Lindl and Prunus simonii L.,
J. Sci. Food Agric., 1994, 65, 1, 111-115, https://doi.org/10.1002/jsfa.2740650116
. [all data]
Ciccioli, Cecinato, et al., 1992
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A.,
Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation,
J. Hi. Res. Chromatogr., 1992, 15, 2, 75-84, https://doi.org/10.1002/jhrc.1240150205
. [all data]
Hartgers, Damste, et al., 1992
Hartgers, W.A.; Damste, J.S.S.; de Leeuw, J.W.,
Identification of C2-C4 alkylated benzenes in flash pyrolysates of kerogens, coals and asphaltenes,
J. Chromatogr., 1992, 606, 2, 211-220, https://doi.org/10.1016/0021-9673(92)87027-6
. [all data]
Misharina, Golovnya, et al., 1991
Misharina, T.A.; Golovnya, R.V.; Charnomskii, V.V.,
Volatile components of boiled shrimp funchalia woodwardi and crab geryon maritae,
Zh. Anal. Khim., 1991, 46, 1421-1429. [all data]
Zenkevich and Ventura, 1991
Zenkevich, I.G.; Ventura, K.,
Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen,
Zh. Prikl. Khim. (Rus.), 1991, 9, 1974-1979. [all data]
Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats,
J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016
. [all data]
Dahlmann, Köser, et al., 1979
Dahlmann, G.; Köser, H.J.K.; Oelert, H.H.,
Multiple korrelation von retentionsindizes,
Chromatographia, 1979, 12, 10, 665-671, https://doi.org/10.1007/BF02302943
. [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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