Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-
- Formula: C11H16O
- Molecular weight: 164.2441
- 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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
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Van Den Dool and Kratz 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 | DB-5 | RTX-1 | RTX-1 | HP-5MS | ZB-5 |
Column length (m) | 30. | 60. | 60. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.22 | 0.22 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 60. | 60. | 60. | 50. |
Tend (C) | 240. | 230. | 230. | 280. | 250. |
Heat rate (K/min) | 3. | 2. | 2. | 4. | 3. |
Initial hold (min) | 5. | ||||
Final hold (min) | 35. | 35. | |||
I | 1237. | 1215. | 1215. | 1235. | 1230. |
Reference | Flamini, Cioni, et al., 2007 | Paolini J., Costa J., et al., 2007 | Paolini, Muselli, et al., 2007 | Saroglou, Marin, et al., 2007 | Simoniatto, Bonani, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | DB-5 | HP-5 | BP-1 | DB-5 |
Column length (m) | 30. | 30. | 30. | 50. | 50. |
Carrier gas | He | N2 | N2 | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.22 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
Tstart (C) | 60. | 60. | 60. | 60. | 60. |
Tend (C) | 280. | 240. | 220. | 220. | 220. |
Heat rate (K/min) | 3. | 3. | 5. | 2. | 5. |
Initial hold (min) | 3. | 10. | 3. | ||
Final hold (min) | 5. | 20. | 5. | ||
I | 1235. | 1233. | 1236. | 1215. | 1235. |
Reference | Chorianopoulos N., Evergets E., et al., 2006 | Dob, Dahmane, et al., 2006 | Flamini, Tebano, et al., 2006 | Gonny, Cavaleiro, et al., 2006 | Masoudi, Esmaeili, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-1 | HP-5 | SE-54 | MDN-5 | DB-1 |
Column length (m) | 30. | 30. | 50. | 30. | 30. |
Carrier gas | He | He | H2 | He | He |
Substrate | |||||
Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.2 | 0.25 | 0.27 | 0.25 | 0.25 |
Tstart (C) | 70. | 40. | 50. | 50. | 40. |
Tend (C) | 220. | 300. | 300. | 250. | 250. |
Heat rate (K/min) | 3. | 4. | 5. | 3. | 3. |
Initial hold (min) | 5. | ||||
Final hold (min) | 15. | 20. | |||
I | 1214. | 1232. | 1230. | 1226. | 1217. |
Reference | Pinto, Pina-Vaz, et al., 2006 | Vundac, Pfeifhofer, et al., 2006 | Brantner, Pfeifhofer, et al., 2005 | Dugo, Mondello, et al., 2005 | Fanciullino, Gancel, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | RTX-1 | DB-5MS | HP-5MS | HP-5MS |
Column length (m) | 50. | 60. | 60. | 60. | 30. |
Carrier gas | H2 | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.22 | 0.25 | 0.2 | 0.25 |
Phase thickness (μm) | 0.13 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 60. | 40. | 60. | 60. |
Tend (C) | 300. | 230. | 200. | 200. | 280. |
Heat rate (K/min) | 4. | 2. | 2. | 2. | 3. |
Initial hold (min) | |||||
Final hold (min) | 10. | 35. | 20. | 10. | |
I | 1215. | 1215. | 1229. | 1230. | 1235. |
Reference | Idzojtic, Kajba, et al., 2005 | Paolini, Costa, et al., 2005 | Seo and Baek, 2005 | Smadja, Rondeau, et al., 2005 | Chorianopoulos, Kalpoutzakis, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-1 | DB-5MS | HP-5MS | Methyl Silicone | HP-5 |
Column length (m) | 25. | 30. | 30. | 50. | 25. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.17 | 0.25 | 0.25 | 0.33 | |
Tstart (C) | 50. | 40. | 50. | 50. | 60. |
Tend (C) | 200. | 280. | 300. | 240. | 240. |
Heat rate (K/min) | 3. | 4. | 5. | 3. | 3. |
Initial hold (min) | 2. | 5. | |||
Final hold (min) | 7. | ||||
I | 1205. | 1232. | 1235. | 1235. | 1231. |
Reference | Fernández-Ocaña, Gómez-Rodríguez, et al., 2004 | Mardarowicz, Wianowska, et al., 2004 | Mumm, Tiemann, et al., 2004 | Özcan and Chalchat, 2004 | Sartoratto, Machado, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5MS | DB-5MS | OV-1 | SPB-1 | HP-5 |
Column length (m) | 30. | 30. | 25. | 30. | 30. |
Carrier gas | He | He | H2 | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.2 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.3 | 0.2 | 0.25 |
Tstart (C) | 40. | 40. | 50. | 70. | 60. |
Tend (C) | 200. | 200. | 200. | 220. | 220. |
Heat rate (K/min) | 4. | 4. | 3. | 3. | 5. |
Initial hold (min) | 5. | 5. | 1. | 10. | |
Final hold (min) | 20. | 20. | 20. | 15. | |
I | 1234. | 1229. | 1211. | 1214. | 1236. |
Reference | Yu, Kim, et al., 2004 | Yu, Kim, et al., 2004, 2 | Bicchi, Rubiolo, et al., 2003 | Cavaleiro, Salgueiro, et al., 2003 | Ertugrul, Dural, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | HP-5 | DB-1 | HP-5 | DB-1 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | N2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 60. | 40. | 60. | 40. |
Tend (C) | 250. | 220. | 250. | 240. | 270. |
Heat rate (K/min) | 2. | 5. | 3. | 3. | 2. |
Initial hold (min) | 5. | 10. | 5. | ||
Final hold (min) | 20. | 20. | 20. | ||
I | 1213. | 1237. | 1216. | 1236. | 1219. |
Reference | de Feo, Bruno, et al., 2003 | Flamini, Luigi Cioni, et al., 2003 | Gancel, Ollitrault, et al., 2003 | Macchioni, Cioni, et al., 2003 | Senatore, Lentini, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | CP Sil 5 CB | RTX-5 MS | BP-1 |
Column length (m) | 30. | 30. | 50. | 30. | 50. |
Carrier gas | N2 | H2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.22 |
Phase thickness (μm) | 0.25 | 0.25 | 0.15 | 0.25 | 0.25 |
Tstart (C) | 60. | 60. | 40. | 45. | 60. |
Tend (C) | 220. | 280. | 300. | 180. | 220. |
Heat rate (K/min) | 5. | 3. | 4. | 2.5 | 2. |
Initial hold (min) | 10. | 5. | 3. | 10. | |
Final hold (min) | 20. | ||||
I | 1237. | 1234. | 1234. | 1237. | 1214. |
Reference | Flamini, Cioni, et al., 2002 | Fokialakis, Magiatis, et al., 2002 | Heinrich, Pfeifhofer, et al., 2002 | Hudaib, Speroni, et al., 2002 | Lota, de Rocca Serra, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5 | HP-5 | BP-1 | BP-1 |
Column length (m) | 25. | 30. | 30. | 50. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.22 | 0.22 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 70. | 60. | 60. | 60. | 60. |
Tend (C) | 260. | 280. | 380. | 220. | 230. |
Heat rate (K/min) | 4. | 3. | 3. | 2. | 2. |
Initial hold (min) | 5. | ||||
Final hold (min) | 20. | 35. | |||
I | 1235. | 1233. | 1235. | 1215. | 1214. |
Reference | Miri, Ramezani, et al., 2002 | Aligiannis, Kalpoutzakis, et al., 2001 | Couladis, Tsortanidou, et al., 2001 | Rezzi, Bighelli, et al., 2001 | Lota, de Rocca Serra, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | CP Sil 5 CB |
Column length (m) | 25. |
Carrier gas | He |
Substrate | |
Column diameter (mm) | 0.25 |
Phase thickness (μm) | |
Tstart (C) | 60. |
Tend (C) | 260. |
Heat rate (K/min) | 5. |
Initial hold (min) | |
Final hold (min) | |
I | 1212. |
Reference | Weyerstahl, Marschall, et al., 1999 |
Comment | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Flamini, Cioni, et al., 2007
Flamini, G.; Cioni, P.L.; Morelli, I.; Bader, A.,
Essential oils of the aerial parts of three Salvia species from Jordan: Salvia lanigera, S. spinosa and S. syriaca,
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Paolini J., Costa J., et al., 2007
Paolini J.; Costa J.; Bernardini A.F.,
Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR,
Phytochem. Anal., 2007, 18, 3, 235-244, https://doi.org/10.1002/pca.977
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Paolini, Muselli, et al., 2007
Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J.,
Thymol derivatives from essential oil of Doronicum corsicum L.,
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Saroglou, Marin, et al., 2007
Saroglou, V.; Marin, P.D.; Rancic, A.; Veljic, M.; Skaltsa, H.,
Composition and antimicrobial activity of the essential oil of six Hypericum species from Serbia,
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Simoniatto, Bonani, et al., 2007
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Chemical composition and evaluation of antibacterial and antioxidant activities of the essential oil of Croton urucurana Baillon (Euphorbiaceae) stem bark,
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Chorianopoulos N., Evergets E., et al., 2006
Chorianopoulos N.; Evergets E.; Mallouchos A.; Kalpoutzakis E.; Nychas G.J.; Haroutounian S.A.,
Characterization of the essential oil volatiles of Satureja thymbra and Satureja parnassica: Influence of harvesting time and antimicrobial activity,
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Dob, Dahmane, et al., 2006
Dob, T.; Dahmane, D.; Chelghoum, C.,
Essential oil composition of Juniperus oxycedrus growing in Algeria,
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Flamini, Tebano, et al., 2006
Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A.,
A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey,
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Gonny, Cavaleiro, et al., 2006
Gonny, M.; Cavaleiro, C.; Salgueiro, L.; Casanova, J.,
Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and 13C-NMR,
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Masoudi, Esmaeili, et al., 2006
Masoudi, S.; Esmaeili, A.; Khalilzadeh, M.A.; Rustaiyan, A.; Moazami, N.; Akhgar, M.R.; Varavipoor, M.,
Volatile constituents of Dorema aucheri Boiss., Seseli libanotis (L.) W. D. Koch var. armeniacum bordz. and Conium maculatum L. three Umbelliferae herbs growing wild in Iran,
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Pinto, Pina-Vaz, et al., 2006
Pinto, E.; Pina-Vaz, C.; Salgueiro, L.; Goncalves, M.J.; Costa-de-Oliveira, S.; Cavaleiro, C.; Palmeira, A.; Rodrigues, A.; Martinez-de-Oliveira, J.,
Antifuncal activity of the essential oil Thymus pulegioides on Candida, Aspergillus and dermatophyte species,
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Vundac, Pfeifhofer, et al., 2006
Vundac, V.B.; Pfeifhofer, H.W.; Brantner, A.H.; Males, Z.; Plazibat, M.,
Essential oils of seven Stachys taxa from Croatia,
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Brantner, Pfeifhofer, et al., 2005
Brantner, A.H.; Pfeifhofer, H.W.; Ercegovac, O.; Males, Z.; Plazibat, M.,
Essential oil composition and antioxidant activity of Thymus bracteosus Vis. ex Benth.,
Flavour Fragr. J., 2005, 20, 6, 596-600, https://doi.org/10.1002/ffj.1494
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Dugo, Mondello, et al., 2005
Dugo, P.; Mondello, L.; Favoino, O.; Cicero, L.; Rodriguez Zenteno, N.A.; Dugo, G.,
Characterization of cold-pressed Mexican dancy tangerine oils,
Flavour Fragr. J., 2005, 20, 1, 60-66, https://doi.org/10.1002/ffj.1367
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Fanciullino, Gancel, et al., 2005
Fanciullino, A.-L.; Gancel, A.-L.; Froelicher, Y.; Luro, F.; Ollitrault, P.; Brillouet, J.-M.,
Effects of Nucleo-cytoplasmic Interactions on Leaf Volatile Compounds from Citrus Somatic Diploid Hybrids,
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Idzojtic, Kajba, et al., 2005
Idzojtic, M.; Kajba, D.; Franjic, J.,
Differentiation of F1 hybrids P. nigra J. F. Arnold × P. sylvestris L., P. nigra J. F. Arnold × P. densiflora Siebold et Zucc., P. nigra J. F. Arnold × P. thunbergiana Franco and their parental species by needle volatile composition,
Biochem. Syst. Ecol., 2005, 33, 4, 427-439, https://doi.org/10.1016/j.bse.2004.10.008
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Paolini, Costa, et al., 2005
Paolini, J.; Costa, J.; Bernardini, A.,
Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry,
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Seo and Baek, 2005
Seo, W.H.; Baek, H.H.,
Identification of characteristic aroma-active compounds from water dropword (Oenanthe javanica DC.),
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Smadja, Rondeau, et al., 2005
Smadja, J.; Rondeau, P.; Sing, A.S.C.,
Volatile constituents of five Citrus Petitgrain essential oils from Reunion,
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Chorianopoulos, Kalpoutzakis, et al., 2004
Chorianopoulos, N.; Kalpoutzakis, E.; Aligiannis, N.; Mitaku, S.; Nychas, G.-J.; Haroutounian, S.A.,
Essential oils of Satureja, Origanum, and Thymus species: chemical composition and antibacterial activities against foodborne pathogens,
J. Agric. Food Chem., 2004, 52, 26, 8261-8267, https://doi.org/10.1021/jf049113i
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Fernández-Ocaña, Gómez-Rodríguez, et al., 2004
Fernández-Ocaña, A.M.; Gómez-Rodríguez, M.V.; Velasco-Negueruela, A.; Camacho-Simarro, A.M.; Fernández-López, C.; Altarejos, J.,
In vivo antifungal activity of the essential oil of Bupleurum gibraltarium against plasmopara halstedii in sunflower,
J. Agric. Food Chem., 2004, 52, 21, 6414-6417, https://doi.org/10.1021/jf040219n
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Mardarowicz, Wianowska, et al., 2004
Mardarowicz, M.; Wianowska, D.; Dawidowicz, A.L.; Sawicki, R.,
The influence of sample treatment on SPME extracts from conifers. I. Comparison of terpene composition in Engelmann Spruce (Picea engelmanii) using hydrodistillation, SPME and PLE,
Annales Universitatis Mariae Curie-Sklodowska Lublin - Polonia, 2004, 59, 3, 25-42. [all data]
Mumm, Tiemann, et al., 2004
Mumm, R.; Tiemann, T.; Schulz, S.; Hilker, M.,
Analysis of volatiles from black pine (Pinus nigra): significance of wounding and egg deposition by a herbivorous sawfly,
Phytochemistry, 2004, 65, 24, 3221-3230, https://doi.org/10.1016/j.phytochem.2004.10.010
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Özcan and Chalchat, 2004
Özcan, M.; Chalchat, J.-C.,
Aroma profile of Thymus vulgaris L. growing wild in Turkey,
Bulg. J. Plant Physiol., 2004, 30, 3-4, 68-73. [all data]
Sartoratto, Machado, et al., 2004
Sartoratto, A.; Machado, A.L.M.; Delarmelina, C.; Figueira, G.M.; Duarte, M.C.T.; Rehder, V.L.G.,
Composition and antimicrobial activity of essential oils from aromatic plants used in Brazil,
Braz. J. Microbiol., 2004, 35, 4, 275-280, https://doi.org/10.1590/S1517-83822004000300001
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Yu, Kim, et al., 2004
Yu, E.J.; Kim, T.H.; Kim, K.H.; Lee, H.J.,
Aroma-active compounds of Pinus densiflora (red pine) needles,
Flavour Fragr. J., 2004, 19, 6, 532-537, https://doi.org/10.1002/ffj.1337
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Yu, Kim, et al., 2004, 2
Yu, E.J.; Kim, T.H.; Kim, K.H.; Lee, H.J.,
Characterization of aroma-active compounds of Abies nephrolepis (Khingan fir) needles using aroma extract dilution analysis,
Flavour Fragr. J., 2004, 19, 1, 74-79, https://doi.org/10.1002/ffj.1314
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Bicchi, Rubiolo, et al., 2003
Bicchi, C.; Rubiolo, P.; Camargo, E.E.S.; Vilegas, W.; Gracioso, J.S.; Brito, A.R.M.S.,
Components of Turnera diffusa Willd. var. afrodisiaca (Ward) Urb. essential oil,
Flavour Fragr. J., 2003, 18, 1, 59-61, https://doi.org/10.1002/ffj.1155
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Cavaleiro, Salgueiro, et al., 2003
Cavaleiro, C.; Salgueiro, L.R.; da Cunha, A.P.; Figueiredo, A.C.; Barroso, J.G.; Bighelli, A.; Casanova, J.,
Composition and variability of the essential oils of the leaves and berries from Juniperus navicularis,
Biochem. Syst. Ecol., 2003, 31, 2, 193-201, https://doi.org/10.1016/S0305-1978(02)00080-7
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Ertugrul, Dural, et al., 2003
Ertugrul, K.; Dural, H.; Tugay, O.; Flamini, G.; Cioni, P.L.; Morelli, I.,
Essential oils from flowers of Centaurea kotschyi var. kotschyi and C. kotschyi var. decumbens from Turkey,
Flavour Fragr. J., 2003, 18, 2, 95-97, https://doi.org/10.1002/ffj.1168
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de Feo, Bruno, et al., 2003
de Feo, V.; Bruno, M.; Tahiri, B.; Napolitano, F.; Senatore, F.,
Chemical composition and antibacterial activity of essential oils from Thymus spinulosus Ten. (Lamiaceae),
J. Agric. Food Chem., 2003, 51, 13, 3849-3853, https://doi.org/10.1021/jf021232f
. [all data]
Flamini, Luigi Cioni, et al., 2003
Flamini, G.; Luigi Cioni, P.; Morelli, I.,
Differences in the fragrances of pollen, leaves, and floral parts of garland (Chrysanthemum coronarium) and composition of the essential oils from flowerheads and leaves,
J. Agric. Food Chem., 2003, 51, 8, 2267-2271, https://doi.org/10.1021/jf021050l
. [all data]
Gancel, Ollitrault, et al., 2003
Gancel, A.-L.; Ollitrault, P.; Froelicher, Y.; Tomi, F.; Jacquemond, C.; Luro, F.; Brillouet, J.-M.,
Leaf volatile compounds of seven citrus somatic tetraploid hybrids sharing willow leaf mandarin (Citrus deliciosa Ten.) as their common parent,
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. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
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