Benzene, (1-methylethyl)-
- Formula: C9H12
- Molecular weight: 120.1916
- IUPAC Standard InChI: InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
- IUPAC Standard InChIKey: RWGFKTVRMDUZSP-UHFFFAOYSA-N
- CAS Registry Number: 98-82-8
- 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: Cumene; Cumol; Isopropylbenzene; 2-Phenylpropane; (1-Methylethyl)benzene; Isopropylbenzol; Benzene, isopropyl-; Cumeen; Isopropilbenzene; Isopropylbenzeen; Propane, 2-phenyl-; 2-Fenilpropano; 2-Fenyl-propaan; Rcra waste number U055; UN 1918; (Methylethyl)benzene; Benzene, i-propyl-; i-Propylbenzene; NSC 8776; iso-propylbenzene (cumene); (1-methylethyl)benzene (cumene)
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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 | 916. | 922. | 912. | 923. | 926. |
| 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 | SPB-5 | RSL-200 | DB-1 | DB-5 |
| Column length (m) | 50. | 60. | 30. | 50. | 30. |
| Carrier gas | Nitrogen | N2 | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.20 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.50 | 1. | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 35. | 40. | 40. | 95. | 60. |
| Tend (C) | 200. | 230. | 280. | 240. | 240. |
| Heat rate (K/min) | 2. | 3. | 6. | 4. | 3. |
| Initial hold (min) | 15. | 5. | 2. | ||
| Final hold (min) | 10. | 5. | 10. | ||
| I | 915. | 929. | 932. | 915. | 923. |
| Reference | Zhang, Ding, et al., 2009 | Vasta, Ratel, et al., 2007 | Jirovetz, Buchbauer, et al., 2005 | Palá-Paúl, Velasco-Negueruela, et al., 2004 | Tellez, Khan, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5MS | HP-5 | DB-5 | SPB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.249 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Tstart (C) | 60. | 50. | 50. | 60. | 60. |
| Tend (C) | 300. | 280. | 200. | 240. | 250. |
| Heat rate (K/min) | 3. | 15. | 3. | 3. | 4. |
| Initial hold (min) | 2. | 2. | |||
| Final hold (min) | 5. | 10. | 20. | ||
| I | 956. | 954. | 925. | 927. | 926. |
| Reference | Bos, Koulman, et al., 2002 | Damon, Hernández, et al., 2002 | Isidorov and Jdanova, 2002 | Kobaisy, Tellez, et al., 2002 | Pino, Marbot, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | BP-1 | DB-1 | OV-1 | OV-101 | HP-5 |
| Column length (m) | 50. | 25. | 50. | 30. | |
| Carrier gas | He | He | Helium | He | |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.25 | 0.20 | 0.25 | |
| Phase thickness (μm) | 0.75 | 0.25 | 0.50 | 0.25 | |
| Tstart (C) | 50. | 50. | 50. | 30. | 35. |
| Tend (C) | 200. | 290. | 160. | 100. | 300. |
| Heat rate (K/min) | 5. | 4. | 2. | 1. | 10. |
| Initial hold (min) | 6. | 2. | |||
| Final hold (min) | 10. | ||||
| I | 919. | 956. | 912. | 908. | 930.7 |
| Reference | Health Safety Executive, 2000 | Koulman, 1999 | Orav, Kailas, et al., 1999 | Orav, Kailas, et al., 1999, 2 | Wang and Fingas, 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SP-2100 | DB-1 | CP Sil 5 CB | OV-101 | DB-1 |
| Column length (m) | 30. | 60. | 25. | 54. | 50. |
| Carrier gas | He | He | He | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.26 | 0.32 |
| Phase thickness (μm) | 1.2 | 0.45 | |||
| Tstart (C) | 40. | 30. | 0. | 50. | 0. |
| Tend (C) | 280. | 240. | 320. | 240. | 250. |
| Heat rate (K/min) | 5. | 3. | 3. | 5. | 3. |
| Initial hold (min) | 3. | 10. | 5. | 0. | |
| Final hold (min) | 10. | 0. | |||
| I | 926. | 916. | 906. | 938. | 961. |
| Reference | Fischer and Kusch, 1993 | Ciccioli, Cecinato, et al., 1992 | Hartgers, Damste, et al., 1992 | Zenkevich and Ventura, 1991 | Habu, Flath, et al., 1985 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Packed | Capillary |
|---|---|---|---|
| Active phase | SE-30 | Apiezon L | SF-96 |
| Column length (m) | 50. | 2. | 111. |
| Carrier gas | He | Nitrogen | |
| Substrate | Chromosorb G-AW-DMCS | ||
| Column diameter (mm) | 0.5 | 0.76 | |
| Phase thickness (μm) | |||
| Tstart (C) | 40. | 25. | |
| Tend (C) | 170. | 130. | |
| Heat rate (K/min) | 3. | 10. | 3. |
| Initial hold (min) | 3. | 8. | |
| Final hold (min) | 40. | ||
| I | 910. | 915. | 916. |
| Reference | Heydanek and McGorrin, 1981 | Dahlmann, Köser, et al., 1979 | Donetzhuber, Johansson, et al., 1976 |
| 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]
Vasta, Ratel, et al., 2007
Vasta, V.; Ratel, J.; Engel, E.,
Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals,
J. Agric. Food Chem., 2007, 55, 12, 4630-4639, https://doi.org/10.1021/jf063432n
. [all data]
Jirovetz, Buchbauer, et al., 2005
Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Georgiev, E.V.; Damianova, S.T.,
Composition, quality control and antimicrobial activity of the essential oil of cumin (Cuminum cyminumL.) seeds from Bulgaria that had been stored for up to 36 years,
Int. J. Food Sci. Technol., 2005, 40, 3, 305-310, https://doi.org/10.1111/j.1365-2621.2004.00915.x
. [all data]
Palá-Paúl, Velasco-Negueruela, et al., 2004
Palá-Paúl, J.; Velasco-Negueruela, A.; Pérez-Alonso, M.J.; Maqueda, J.; Sanz, J.,
Volatile oil constituents from different parts of Cachrys trifida L.,
J. Essent. Oil Res., 2004, 16, 4, 347-349, https://doi.org/10.1080/10412905.2004.9698738
. [all data]
Tellez, Khan, et al., 2004
Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M.,
Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations,
J. Chromatogr. A, 2004, 1025, 1, 51-56, https://doi.org/10.1016/S0021-9673(03)01035-5
. [all data]
Bos, Koulman, et al., 2002
Bos, R.; Koulman, A.; Woerdenbag, H.J.; Quax, W.J.; Pras, N.,
Volatile components from Anthriscus sylvestris (L.) Hoffm.,
J. Chromatogr. A, 2002, 966, 1-2, 233-238, https://doi.org/10.1016/S0021-9673(02)00704-5
. [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]
Isidorov and Jdanova, 2002
Isidorov, V.; Jdanova, M.,
Volatile organic compounds from leaves litter,
Chemosphere, 2002, 48, 9, 975-979, https://doi.org/10.1016/S0045-6535(02)00074-7
. [all data]
Kobaisy, Tellez, et al., 2002
Kobaisy, M.; Tellez, M.R.; Dayan, F.E.; Duke, S.O.,
Phytotoxicity and volatile constituents from leaves of Callicarpa japonica Thunb.,
Phytochemistry, 2002, 61, 1, 37-40, https://doi.org/10.1016/S0031-9422(02)00207-8
. [all data]
Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C.,
Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.),
Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [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]
Koulman, 1999
Koulman, A.,
Podophyllotoxin: a study of biosynthesis, evolution, function, and use of podophyllotoxin and related lignans, University Library Groningen, Nederlands, 1999, 188, retrieved from http://www.ub.rug.nl/eldoc/dis/science/a.koulman/. [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,
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. [all data]
Fischer and Kusch, 1993
Fischer, G.W.; Kusch, P.,
An Automated Curie-Point Pyrolysis-High Resolution Gas Chromatography System,
LC-GC Int., 1993, 6, 12, 760-763. [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,
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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,
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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]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
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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
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Donetzhuber, Johansson, et al., 1976
Donetzhuber, A.; Johansson, K.; Sandstroem, C.,
Gas phase characterization of wood, pulp, and paper,
Appl. Polymer Symp., 1976, 28, 889-901. [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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