Benzene
- Formula: C6H6
- Molecular weight: 78.1118
- IUPAC Standard InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
- CAS Registry Number: 71-43-2
- 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. - Isotopologues:
- Other names: [6]Annulene; Benzol; Benzole; Coal naphtha; Cyclohexatriene; Phenyl hydride; Pyrobenzol; Pyrobenzole; Benzolene; Bicarburet of hydrogen; Carbon oil; Mineral naphtha; Motor benzol; Benzeen; Benzen; Benzin; Benzine; Benzolo; Fenzen; NCI-C55276; Phene; Rcra waste number U019; UN 1114; NSC 67315; 1,3,5-Cyclohexatriene
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Van Den Dool and Kratz RI, 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 | CP-Wax 52CB | Supelcowax-10 | Carbowax | CP-Wax 52CB | DB-Wax |
Column length (m) | 60. | 60. | 60. | 50. | 15. |
Carrier gas | He | He | H2 | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.53 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 1. | |
Tstart (C) | 35. | 40. | 50. | 50. | 40. |
Tend (C) | 203. | 280. | 250. | 200. | 220. |
Heat rate (K/min) | 3. | 4. | 5. | 2. | 5. |
Initial hold (min) | 4. | 2. | 10. | 3. | |
Final hold (min) | 10. | 30. | |||
I | 936. | 940. | 954. | 942. | 943. |
Reference | Alasalvar, Taylor, et al., 2005 | Elmore, Nisyrios, et al., 2005 | Censullo, Jones, et al., 2003 | Liu, Yang, et al., 2001 | Peng, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Wax | FFAP | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 15. | 30. | 60. | 60. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.53 | 0.25 | 0.25 | 0.25 | 0.53 |
Phase thickness (μm) | 1. | 0.25 | 0.25 | 1. | |
Tstart (C) | 40. | 20. | 50. | 40. | 40. |
Tend (C) | 220. | 200. | 230. | 200. | 200. |
Heat rate (K/min) | 5. | 4. | 3. | 3. | 8. |
Initial hold (min) | 3. | 1. | 5. | 4. | |
Final hold (min) | 30. | 1. | 20. | ||
I | 947. | 939. | 938. | 940. | 947. |
Reference | Peng, 2000 | Ott, Fay, et al., 1997 | Shimoda, Peralta, et al., 1996 | Sumitani, Suekane, et al., 1994 | Peng, Hua, et al., 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Packed |
---|---|---|---|
Active phase | Supelcowax-10 | CP-WAX 57CB | Carbowax 20M |
Column length (m) | 60. | 50. | 3.05 |
Carrier gas | He | He | |
Substrate | Supelcoport | ||
Column diameter (mm) | 0.25 | 0.24 | |
Phase thickness (μm) | 0.25 | ||
Tstart (C) | 40. | 50. | 40. |
Tend (C) | 175. | 210. | 210. |
Heat rate (K/min) | 2. | 2. | 10. |
Initial hold (min) | 5. | 5. | 10. |
Final hold (min) | 20. | 30. | |
I | 938. | 926. | 965. |
Reference | Matiella and Hsieh, 1990 | Baltes and Mevissen, 1988 | Buchman, Cao, et al., 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, 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.
Alasalvar, Taylor, et al., 2005
Alasalvar, C.; Taylor, K.D.A.; Shahidi, F.,
Comparison of volatiles of cultured and wild sea bream (Sparus aurata) during storage in ice by dynamic headspace analysis/gas chromatography-mass spectrometry,
J. Agric. Food Chem., 2005, 53, 7, 2616-2622, https://doi.org/10.1021/jf0483826
. [all data]
Elmore, Nisyrios, et al., 2005
Elmore, J.S.; Nisyrios, I.; Mottram, D.S.,
Analysis of the headspace aroma compounds of walnuts (Juglans regia L.),
Flavour Fragr. J., 2005, 20, 5, 501-506, https://doi.org/10.1002/ffj.1477
. [all data]
Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T.,
Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922
. [all data]
Liu, Yang, et al., 2001
Liu, T.-T.; Yang, T.-S.; Wu, C.-M.,
Changes of volatiles in soy sauce-stewed pork during cold storage and reheating,
J. Sci. Food Agric., 2001, 81, 15, 1547-1552, https://doi.org/10.1002/jsfa.978
. [all data]
Peng, 2000
Peng, C.T.,
Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index,
J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8
. [all data]
Ott, Fay, et al., 1997
Ott, A.; Fay, L.B.; Chaintreau, A.,
Determination and origin of the aroma impact compounds of yogurt flavor,
J. Agric. Food Chem., 1997, 45, 3, 850-858, https://doi.org/10.1021/jf960508e
. [all data]
Shimoda, Peralta, et al., 1996
Shimoda, M.; Peralta, R.R.; Osajima, Y.,
Headspace gas analysis of fish sauce,
J. Agric. Food Chem., 1996, 44, 11, 3601-3605, https://doi.org/10.1021/jf960345u
. [all data]
Sumitani, Suekane, et al., 1994
Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K.,
Changes in composition of volatile compounds in high pressure treated peach,
J. Agric. Food Chem., 1994, 42, 3, 785-790, https://doi.org/10.1021/jf00039a037
. [all data]
Peng, Hua, et al., 1992
Peng, C.T.; Hua, R.L.; Maltby, D.,
Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent,
J. Chromatogr., 1992, 589, 1-2, 231-239, https://doi.org/10.1016/0021-9673(92)80027-R
. [all data]
Matiella and Hsieh, 1990
Matiella, J.E.; Hsieh, T.C.-Y.,
Analysis of crabmeat volatile compounds,
J. Food Sci., 1990, 55, 4, 962-966, https://doi.org/10.1111/j.1365-2621.1990.tb01575.x
. [all data]
Baltes and Mevissen, 1988
Baltes, W.; Mevissen, L.,
Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting,
Z. Lebensm. Unters. Forsch., 1988, 187, 3, 209-214, https://doi.org/10.1007/BF01043341
. [all data]
Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T.,
Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes,
J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, 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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