Benzene, 1-ethyl-3-methyl-
- Formula: C9H12
- Molecular weight: 120.1916
- IUPAC Standard InChI: InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
- IUPAC Standard InChIKey: ZLCSFXXPPANWQY-UHFFFAOYSA-N
- CAS Registry Number: 620-14-4
- 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: Toluene, m-ethyl-; m-Ethylmethylbenzene; m-Ethyltoluene; m-Methylethylbenzene; 1-Ethyl-3-methylbenzene; 1-Methyl-3-ethylbenzene; 3-Ethyltoluene; meta-Ethyltoluene; Benzene, 3-ethyl-1-methyl-; 1,3-Methylethylbenzene; 3-Ethyl-1-methylbenzene; 3-Ethylmethylbenzene; 3-Methylethylbenzene; NSC 74176
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
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 | DB-5 | VF-5 MS |
| Column length (m) | 60. | 30. | 100. | 30. | 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. | 40. | 30. |
| Tend (C) | 210. | 300. | 220. | 250. | 260. |
| Heat rate (K/min) | 3.6 | 3. | 15. | 8. | 2. |
| Initial hold (min) | 1.45 | 5. | 15. | 2. | |
| Final hold (min) | 2.72 | 15. | 30. | 5. | 28. |
| I | 954. | 958. | 951. | 961. | 960. |
| Reference | Bramston-Cook, 2013 | Kotowska, Zalikowski, et al., 2012 | Supelco, 2012 | Czerny, Brueckner, et al., 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 | VF-5 MS | PONA | SPB-5 | SPB-1 | BP-1 |
| Column length (m) | 60. | 50. | 60. | 30. | 50. |
| Carrier gas | Helium | Nitrogen | Helium | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.20 | 0.32 | 0.25 | 0.22 |
| Phase thickness (μm) | 0.25 | 0.50 | 1.0 | 0.25 | 0.75 |
| Tstart (C) | 30. | 35. | 30. | 40. | 50. |
| Tend (C) | 260. | 200. | 230. | 200. | 200. |
| Heat rate (K/min) | 2. | 2. | 3. | 3. | 5. |
| Initial hold (min) | 15. | 10. | |||
| Final hold (min) | 28. | 10. | |||
| I | 964. | 953. | 967. | 944. | 956. |
| Reference | Leffingwell and Alford, 2011 | Zhang, Ding, et al., 2009 | Sebastian, Viallon-Fernandez, et al., 2003 | Vichi, Castellote, et al., 2003 | Health Safety Executive, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Methyl Silicone | OV-1 | OV-101 | SE-54 | HP-5 |
| Column length (m) | 60. | 50. | 50. | 30. | |
| Carrier gas | Helium | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.20 | 0.32 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.50 | 0.25 | ||
| Tstart (C) | 40. | 50. | 30. | 60. | 35. |
| Tend (C) | 220. | 160. | 100. | 200. | 300. |
| Heat rate (K/min) | 5. | 2. | 1. | 4. | 10. |
| Initial hold (min) | 10. | 6. | 2. | 2. | |
| Final hold (min) | 10. | ||||
| I | 948.42 | 952. | 947. | 950. | 967.4 |
| Reference | Baraldi, Rapparini, et al., 1999 | Orav, Kailas, et al., 1999 | Orav, Kailas, et al., 1999, 2 | Guan, Li, et al., 1995 | Wang and Fingas, 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | OV-1 | OV-1 | CP Sil 5 CB | OV-101 |
| Column length (m) | 60. | 50. | 50. | 25. | 50. |
| Carrier gas | He | H2 | H2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 1.2 | 0.52 | 0.52 | 0.45 | 0.5 |
| Tstart (C) | 30. | 30. | 35. | 0. | 50. |
| Tend (C) | 240. | 320. | 250. | ||
| Heat rate (K/min) | 3. | 1. | 2. | 3. | 4. |
| Initial hold (min) | 10. | 5. | |||
| Final hold (min) | 10. | ||||
| I | 953. | 940. | 943. | 944. | 941. |
| Reference | Ciccioli, Cecinato, et al., 1992 | Guan, Zheng, et al., 1992 | Guan, Zheng, 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 | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | OV-101 | OV-101 | OV-1 | SE-30 |
| Column length (m) | 54. | 50. | 50. | 50. |
| Carrier gas | Helium | He | He | He |
| Substrate | ||||
| Column diameter (mm) | 0.26 | 0.20 | 0.2 | 0.5 |
| Phase thickness (μm) | 0.52 | |||
| Tstart (C) | 50. | 80. | 35. | 40. |
| Tend (C) | 240. | 190. | 150. | 170. |
| Heat rate (K/min) | 5. | 1. | 1.1 | 3. |
| Initial hold (min) | 0. | 10. | 3. | |
| Final hold (min) | 0. | |||
| I | 945. | 955. | 946.4 | 947. |
| Reference | Zenkevich and Ventura, 1991 | Matisová, Kovacicová, et al., 1989 | Durand, Boscher, et al., 1987 | Heydanek and McGorrin, 1981 |
| Comment | MSDC-RI | 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]
Czerny, Brueckner, et al., 2011
Czerny, M.; Brueckner, R.; Kirchoff, E.; Schmitt, R.; Buettner, A.,
The influence of molecular structure on odor qualities and odor detection thresholds of volatile alkylated phenols,
Chem. Senses, 2011, 1-15, retrieved from http://chemie.oxfordjournals.org. [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]
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]
Vichi, Castellote, et al., 2003
Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E.,
Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection,
J. Chromatogr. A, 2003, 983, 1-2, 19-33, https://doi.org/10.1016/S0021-9673(02)01691-6
. [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]
Baraldi, Rapparini, et al., 1999
Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P.,
Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees,
Phys. Chem. Earth, 1999, 24, 6, 729-732, https://doi.org/10.1016/S1464-1909(99)00073-8
. [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]
Guan, Li, et al., 1995
Guan, Y.; Li, L.; Zhou, L.,
Live retention database for compound identification in capillary gas chromatography,
Chin. J. Chromatogr., 1995, 13, 5, 851-857. [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]
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]
Guan, Zheng, et al., 1992
Guan, Y.; Zheng, P.; Zhou, L.,
Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography,
J. Hi. Res. Chromatogr., 1992, 15, 1, 18-23, https://doi.org/10.1002/jhrc.1240150106
. [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]
Matisová, Kovacicová, et al., 1989
Matisová, E.; Kovacicová, E.; Ha, P.T.; Kolek, E.; Engewald, W.,
Identification of alkylbenzenes up to C12 by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations,
J. Chromatogr., 1989, 475, 2, 113-123, https://doi.org/10.1016/S0021-9673(01)89667-9
. [all data]
Durand, Boscher, et al., 1987
Durand, J.P.; Boscher, Y.; Petroff, N.; Berthelin, M.,
Automatic Gas Chromatographic Determination of Gasoline Components. Application to Octane Number Determination,
J. Chromatogr., 1987, 395, 229-240, https://doi.org/10.1016/S0021-9673(01)94113-5
. [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]
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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.