Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-
- Formula: C11H16O
- Molecular weight: 164.2441
- IUPAC Standard InChI: InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
- IUPAC Standard InChIKey: LSQXNMXDFRRDSJ-UHFFFAOYSA-N
- CAS Registry Number: 1076-56-8
- 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: Anisole, 2-isopropyl-5-methyl-; Methyl thymyl ether; Thymol methyl ether; Thymyl methyl ether; 3-Methoxy-p-cymene; 4-Isopropyl-3-methoxytoluene; O-Methylthymol; Methyl thymol ether; 1-Isopropyl-2-methoxy-4-methylbenzene; Methylthymol; Thymol Me ether; Thymol methyl; 2-Isopropyl-5-methylanisole; Thymyl methyl oxide; Thymol methyl ether (=methyl thymol); Methyl thymyl oxide; Isomethoxythymol; Thymol methyl oxide
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- Other data available:
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Normal alkane 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 | Supelcowax | HP-Innowax | TC-FFAP | Supelcowax-10 | Innowax |
| Column length (m) | 60. | 30. | 30. | 30. | |
| Carrier gas | Nitrogen | N2 | He | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.35 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 50. | 60. | 40. | 50. |
| Tend (C) | 230. | 240. | 220. | 250. | 280. |
| Heat rate (K/min) | 4. | 5. | 3. | 2. | 9. |
| Initial hold (min) | 1. | 3. | |||
| Final hold (min) | 40. | 4. | 30. | 33. | 3. |
| I | 1597. | 1597. | 1600. | 1599. | 1581. |
| Reference | Gauvin-Bialecki and Marodon, 2009 | Cheraif, Ben Jannet, et al., 2007 | Kurose, Okamura, et al., 2007 | Sylvestre, Pichette, et al., 2007 | Abdelwahed, Hayder, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Innowax | BP-20 | BP-20 | HP-20M | CP-Wax |
| Column length (m) | 30. | 50. | 50. | 50. | 30. |
| Carrier gas | N2 | He | He | Helium | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.22 | 0.22 | 0.20 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.20 | 0.25 |
| Tstart (C) | 50. | 60. | 60. | 70. | 40. |
| Tend (C) | 280. | 220. | 220. | 250. | 180. |
| Heat rate (K/min) | 9. | 2. | 2. | 4. | 5. |
| Initial hold (min) | 3. | 4. | 2. | ||
| Final hold (min) | 3. | 20. | 20. | 10. | |
| I | 1595. | 1589. | 1589. | 1563. | 1579. |
| Reference | Abdelwahed, Hayder, et al., 2006 | Fanciullino, Tomi, et al., 2006 | Fanciullino, Tomi, et al., 2006 | Bezic, Skocibusic, et al., 2005 | Ka, Choi, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-20M | Supelcowax-10 | Innowax FSC | TC-Wax | BP-20 |
| Column length (m) | 50. | 30. | 60. | 60. | 50. |
| Carrier gas | Helium | Helium | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.20 | 0.25 | 0.25 | 0.25 | 0.22 |
| Phase thickness (μm) | 0.20 | 0.25 | 0.25 | ||
| Tstart (C) | 70. | 40. | 60. | 80. | 60. |
| Tend (C) | 180. | 210. | 220. | 240. | 230. |
| Heat rate (K/min) | 4. | 2. | 4. | 3. | 2. |
| Initial hold (min) | 4. | 2. | 10. | ||
| Final hold (min) | 10. | 33. | 35. | ||
| I | 1563. | 1622. | 1604. | 1594. | 1589. |
| Reference | Kulisic, Radonic, et al., 2005 | Stevanovic, Garneau, et al., 2005 | Lourens, Reddy, et al., 2004 | Miyazawa, Teranishi, et al., 2003 | Lota, de Rocca Serra, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | HP-20M | Innowax | DB-Wax | TC-Wax |
| Column length (m) | 50. | 60. | 60. | 60. |
| Carrier gas | He | He | H2 | |
| Substrate | ||||
| Column diameter (mm) | 0.20 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.20 | 0.25 | 0.25 | |
| Tstart (C) | 70. | 60. | 60. | 80. |
| Tend (C) | 180. | 220. | 220. | 240. |
| Heat rate (K/min) | 4. | 3. | 3. | |
| Initial hold (min) | 4. | 10. | 5. | |
| Final hold (min) | ||||
| I | 1565. | 1607. | 1574. | 1593. |
| Reference | Mastelic, Milos, et al., 2000 | Kaya, Baser, et al., 1999 | Werkhoff, Güntert, et al., 1998 | Shuichi, Masazumi, et al., 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Gauvin-Bialecki and Marodon, 2009
Gauvin-Bialecki, A.; Marodon, C.,
Essential oil of Ayapana triplinervis from Reunion island: a good natural source of thymohydroquinone dimethyl ether,
Biochem. Systematics Ecol., 2009, 36, 11, 853-858, https://doi.org/10.1016/j.bse.2008.09.006
. [all data]
Cheraif, Ben Jannet, et al., 2007
Cheraif, I.; Ben Jannet, H.; Hammami, M.; Khouja, M.L.; Mighri, Z.,
Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene,
Biochem. Syst. Ecol., 2007, 35, 12, 813-820, https://doi.org/10.1016/j.bse.2007.05.009
. [all data]
Kurose, Okamura, et al., 2007
Kurose, K.; Okamura, D.; Yatagai, M.,
Composition of the essential oils from the leaves of nine Pinus species and the cones of three of Pinus species,
Flavour Fragr. J., 2007, 22, 1, 10-20, https://doi.org/10.1002/ffj.1609
. [all data]
Sylvestre, Pichette, et al., 2007
Sylvestre, M.; Pichette, A.; Longtin, A.; Martin, M.-A.C.; Bercion, S.R.; Legault, J.,
Chemical composition of leaf essential oil of Hedyosmum arborescens and evaluation of its anticancer activity,
Natural Product Communications, 2007, 2, 12, 1269-1272. [all data]
Abdelwahed, Hayder, et al., 2006
Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K.,
Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire,
Flavour Fragr. J., 2006, 21, 1, 129-133, https://doi.org/10.1002/ffj.1542
. [all data]
Fanciullino, Tomi, et al., 2006
Fanciullino, A.-L.; Tomi, F.; Luro, F.; Desjobert, J.M.; Casanova, J.,
Chemical variability of peel and leaf oils of mandarins,
Flavour Fragr. J., 2006, 21, 2, 359-367, https://doi.org/10.1002/ffj.1658
. [all data]
Bezic, Skocibusic, et al., 2005
Bezic, N.; Skocibusic, M.; Dunkic, V.,
Phytochemical Composition and Antimicrobial Activityof Satureja montana L. and Satureja cunefolia Ten. Essential Oils,
Acta Bot. Croat., 2005, 64, 2, 313-322. [all data]
Ka, Choi, et al., 2005
Ka, M.-H.; Choi, E.H.; Chun, H.-S.; Lee, K.-G.,
Antioxidative Activity of Volatile Extracts Isolated from Angelica tenuissimae Roots, Peppermint Leaves, Pine Needles, and Sweet Flag Leaves,
J. Agric. Food Chem., 2005, 53, 10, 4124-4129, https://doi.org/10.1021/jf047932x
. [all data]
Kulisic, Radonic, et al., 2005
Kulisic, T.; Radonic, A.; Milos, M.,
Inhibition of Lard Oxidation by Fractions of Different Essential Oil,
Grasas y Aceites, 2005, 56, 4, 284-291, https://doi.org/10.3989/gya.2005.v56.i4.94
. [all data]
Stevanovic, Garneau, et al., 2005
Stevanovic, T.; Garneau, F.-X.; Jean, F.-I.; Gagnon, H.; Vilotic, D.; Petrovic, S.; Ruzic, N.; Pichette, A.,
The essential oil composition of Pinus mugo Turra from Serbia,
Flavour Fragr. J., 2005, 20, 1, 96-97, https://doi.org/10.1002/ffj.1390
. [all data]
Lourens, Reddy, et al., 2004
Lourens, A.C.U.; Reddy, D.; Baser, K.H.C.; Viljoen, A.M.; Van Vuuren, S.F.,
In vitro Biological Activity and Essential Oil Composition of Four Indigenous South Africal Helichrysum Species,
J. Ethnopharmacol., 2004, 95, 2-3, 253-258, https://doi.org/10.1016/j.jep.2004.07.027
. [all data]
Miyazawa, Teranishi, et al., 2003
Miyazawa, M.; Teranishi, A.; Ishikawa, Y.,
Components of the essential oil from Petasites japonicus,
Flavour Fragr. J., 2003, 18, 3, 231-233, https://doi.org/10.1002/ffj.1203
. [all data]
Lota, de Rocca Serra, et al., 2001
Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J.,
Chemical variability of peel and leaf essential oils of 15 species of mandarins,
Biochem. Syst. Ecol., 2001, 29, 1, 77-104, https://doi.org/10.1016/S0305-1978(00)00029-6
. [all data]
Mastelic, Milos, et al., 2000
Mastelic, J.; Milos, M.; Jerkovic, I.,
Essential oil and glycosidically bound volatiles of Origanum vulgare L. ssp. hirtum (Link) letswaart,
Flavour Fragr. J., 2000, 15, 3, 190-194, https://doi.org/10.1002/1099-1026(200005/06)15:3<190::AID-FFJ890>3.0.CO;2-O
. [all data]
Kaya, Baser, et al., 1999
Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F.,
The essential oil of Acinos alpinus (L.) Moench growing in Turkey,
Flavour Fragr. J., 1999, 14, 1, 55-59, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<55::AID-FFJ784>3.0.CO;2-Q
. [all data]
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [all data]
Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]
Notes
Go To: Top, Normal alkane 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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