Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, [4aR-(4aα,7α,8aβ)]-
- Formula: C15H24
- Molecular weight: 204.3511
- IUPAC Standard InChIKey: YOVSPTNQHMDJAG-ZNMIVQPWSA-N
- CAS Registry Number: 17066-67-0
- 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. - Stereoisomers:
- Other names: β-Selinene; (+)-β-Selinene; Selina-4(14),11-diene; 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene; Eudesma-4(14),11-diene; β-Eudesmene; 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene-, (4aR-(4aα,7α,8aβ))-; 18423-23-9; selina-4(10),11-diene
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Kovats' 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 | HP-5MS | DB-1 | BP-1 | CP Sil 8 CB | CP Sil 8 CB |
Column length (m) | 60. | 25. | 30. | 30. | 30. |
Carrier gas | He | He | N2 | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.2 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 40. | 60. | 60. | 50. | 50. |
Tend (C) | 250. | 220. | 220. | 220. | 220. |
Heat rate (K/min) | 3. | 3. | 5. | 3. | 3. |
Initial hold (min) | 1. | 3. | 2. | 2. | |
Final hold (min) | 20. | 3. | |||
I | 1509. | 1491. | 1478. | 1497. | 1497. |
Reference | Jalali-Heravi, Zekavat, et al., 2006 | Mevy, Bessiere, et al., 2006 | Srivastava, Srivastava, et al., 2006 | Tayoub, Schwob, et al., 2006 | Tayoub, Schwob, et al., 2006, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | HP-5MS | CP Sil 5 CB | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 25. | 30. | 25. |
Carrier gas | He | He | H2 | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.15 | 0.25 | |
Tstart (C) | 50. | 60. | 50. | 60. | 40. |
Tend (C) | 250. | 200. | 230. | 300. | 280. |
Heat rate (K/min) | 3. | 4. | 3. | 5. | 3. |
Initial hold (min) | 10. | 1. | 5. | ||
Final hold (min) | 5. | 15. | 5. | ||
I | 1489. | 1484. | 1493. | 1476. | 1486. |
Reference | Asuming, Beauchamp, et al., 2005 | Juliani, Zygadlo, et al., 2004 | Ogunwande, Olawore, et al., 2004 | Santos, Lopes, et al., 2004 | Amparo Blázquez, Pérez, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | DB-5 | DB-5 | CP Sil 5 CB | HP-5 |
Column length (m) | 30. | 30. | 30. | 25. | 30. |
Carrier gas | He | He | 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 | 0.15 | 0.25 |
Tstart (C) | 60. | 60. | 60. | 50. | 60. |
Tend (C) | 280. | 240. | 230. | 280. | |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
Initial hold (min) | |||||
Final hold (min) | 30. | ||||
I | 1464. | 1486. | 1472. | 1492. | 1475. |
Reference | Couladis, Chinou, et al., 2003 | Lucero, Estell, et al., 2003 | Marongiu, Piras, et al., 2003 | Ogunwande, Olawore, et al., 2003 | Özcan, Tzakou, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5 | SSP-1 | HP-1 | DB-1 |
Column length (m) | 30. | 30. | 30. | 25. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.2 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 50. | 60. | 50. | 100. | 40. |
Tend (C) | 250. | 200. | 250. | 220. | 260. |
Heat rate (K/min) | 0.5 | 4. | 2. | 4. | 2. |
Initial hold (min) | 5. | 1. | 2. | 5. | |
Final hold (min) | 10. | 15. | 5. | 20. | |
I | 1486. | 1488. | 1457. | 1476. | 1466. |
Reference | Viña and Murillo, 2003 | Juliani and Simon, 2002 | Nagarajan, Rao, et al., 2001 | Rajeswara Rao, 2001 | Senatore and Rigano, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | DB-5 | HP-5MS | DB-5 | CP Sil 5 CB |
Column length (m) | 30. | 30. | 30. | 30. | 25. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.26 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 60. | 60. | 60. | 50. | 60. |
Tend (C) | 280. | 246. | 280. | 235. | 280. |
Heat rate (K/min) | 3. | 3. | 3. | 15. | 5. |
Initial hold (min) | 2. | ||||
Final hold (min) | 2. | ||||
I | 1483. | 1485. | 1485. | 1436. | 1484. |
Reference | Tzakou and Couladis, 2001 | Adams, 2000 | Roussis, Tsoukatou, et al., 2000 | Dickens, 1999 | Kaul, Gujral, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | HP-5 | HP-5MS | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Tstart (C) | 60. | 60. | 60. | 70. | 60. |
Tend (C) | 240. | 240. | 280. | 250. | 240. |
Heat rate (K/min) | 3. | 3. | 4. | 3. | 3. |
Initial hold (min) | 5. | ||||
Final hold (min) | |||||
I | 1485. | 1485. | 1482. | 1479. | 1486. |
Reference | Lopes, Kato, et al., 1999 | Lopes, Kato, et al., 1999 | Sajjadi and Ghassemi, 1999 | Siani, Ramos, et al., 1999 | da Silva, Andrade, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | DB-5 | DB-1 | SE-30 | DB-5 |
Column length (m) | 25. | 30. | 30. | 25. | 30. |
Carrier gas | N2 | He | He | N2 | |
Substrate | |||||
Column diameter (mm) | 0.5 | 0.25 | 0.23 | 0.2 | |
Phase thickness (μm) | 0.25 | ||||
Tstart (C) | 60. | 40. | 50. | 60. | 40. |
Tend (C) | 220. | 250. | 200. | 180. | 210. |
Heat rate (K/min) | 5. | 2. | 3. | 3. | 2. |
Initial hold (min) | 5. | 10. | 2. | ||
Final hold (min) | 20. | 1. | 120. | ||
I | 1480. | 1474. | 1485. | 1480. | 1479. |
Reference | Mallavarapu, Rao, et al., 1998 | Senatore, Urrunaga Soria, et al., 1998 | Fiorini, Fourasté, et al., 1997 | Jantan, Ali, et al., 1995 | Loayza, Abujder, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | DB-5 | DB-5 | HP-1 | SPB-1 |
Column length (m) | 30. | 30. | 15. | 50. |
Carrier gas | He | |||
Substrate | ||||
Column diameter (mm) | 0.32 | 0.20 | ||
Phase thickness (μm) | ||||
Tstart (C) | 40. | 40. | 40. | 35. |
Tend (C) | 210. | 210. | 240. | 200. |
Heat rate (K/min) | 2. | 2. | 6. | 3. |
Initial hold (min) | 2. | 2. | 5. | |
Final hold (min) | 120. | 120. | 10. | 20. |
I | 1486. | 1486. | 1470. | 1502. |
Reference | Loayza, Abujder, et al., 1995 | Loayza, Abujder, et al., 1995 | Raharivelomanana, Cambon, et al., 1993 | Wong and Tie, 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' 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.
Jalali-Heravi, Zekavat, et al., 2006
Jalali-Heravi, M.; Zekavat, B.; Sereshti, H.,
Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques,
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Mevy, Bessiere, et al., 2006
Mevy, J.P.; Bessiere, J.M.; Rabier, J.; Dherbomez, M.; Ruzzier, M.; Millogo, J.; Viano, J.,
Composition and antimicrobial activities of the essential oil of Triumfetta rhomboidea Jacq.,
Flavour Fragr. J., 2006, 21, 1, 80-83, https://doi.org/10.1002/ffj.1511
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Srivastava, Srivastava, et al., 2006
Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V.,
Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India,
Flavour Fragr. J., 2006, 21, 3, 423-426, https://doi.org/10.1002/ffj.1680
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Tayoub, Schwob, et al., 2006
Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Masotti, V.; Rabier, J.; Ruzzier, M.; Viano, J.,
Composition of volatile oils of Styrax (Styrax officinalis L.) leaves at different phenological stages,
Biochem. Syst. Ecol., 2006, 34, 9, 705-709, https://doi.org/10.1016/j.bse.2006.05.008
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Tayoub, Schwob, et al., 2006, 2
Tayoub, G.; Schwob, I.; Bessière, J.-M.; Rabier, J.; Masotti, V.; J.; M.; Girard, G.; Viano, J.,
Essential oil composition of leaf, flower and stem of Styrax (Styrax officinalis L.) from south-eastern France,
Flavour Fragr. J., 2006, 21, 5, 809-812, https://doi.org/10.1002/ffj.1731
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Asuming, Beauchamp, et al., 2005
Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W.,
Essential oil composition of four Lomatium Raf. species and their chemotaxonomy,
Biochem. Syst. Ecol., 2005, 33, 1, 17-26, https://doi.org/10.1016/j.bse.2004.06.005
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Juliani, Zygadlo, et al., 2004
Juliani, H.R.; Zygadlo, J.A.; Scrivanti, R.; de la Sota, E.; Simon, J.E.,
The essential oil of Anemia tomentosa (Savigny) Sw. var. anthriscifolia (Schrad.) Mickel,
Flavour Fragr. J., 2004, 19, 6, 541-543, https://doi.org/10.1002/ffj.1341
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Ogunwande, Olawore, et al., 2004
Ogunwande, I.A.; Olawore, N.O.; Adeleke, K.A.; Ekundayo, O.; König, W.A.,
Rare terpenoid esters from Hyparrhenia rufa (Nees) Stapf. growing wild in Nigeria,
Flavour Fragr. J., 2004, 19, 3, 239-243, https://doi.org/10.1002/ffj.1295
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Santos, Lopes, et al., 2004
Santos, A.P.; Lopes, M.C.; Limberger, R.P.; Apel, M.A.; Henriques, A.T.; Moreno, P.R.H.,
Analysis of the volatile oil from Pilocarpus pennatifolius Lemmaire (Rutaceae) leaves by GC-MS,
Flavour Fragr. J., 2004, 19, 4, 325-326, https://doi.org/10.1002/ffj.1306
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Amparo Blázquez, Pérez, et al., 2003
Amparo Blázquez, M.; Pérez, I.; Boira, H.,
Essential oil analysis of Teucrium libanitis and T. turredanum by GC and GC-MS,
Flavour Fragr. J., 2003, 18, 6, 497-501, https://doi.org/10.1002/ffj.1256
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Couladis, Chinou, et al., 2003
Couladis, M.; Chinou, I.B.; Tzakou, O.; Petrakis, P.V.,
Composition and antimicrobial activity of the essential oil of Hypericum rumeliacum subsp. apollinis (Boiss. Heldr.),
Phytother. Res., 2003, 17, 2, 152-154, https://doi.org/10.1002/ptr.1093
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Lucero, Estell, et al., 2003
Lucero, M.E.; Estell, R.E.; Frederickson, E.L.,
The essential oil composition of Psorothamnus scoparius (A. Gray) Rydb.,
J. Essent. Oil Res., 2003, 15, 2, 108-111, https://doi.org/10.1080/10412905.2003.9712083
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Marongiu, Piras, et al., 2003
Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M.,
Extraction, separation and isolation of essential oils from natural matrices by supercritical CO2,
Flavour Fragr. J., 2003, 18, 6, 505-509, https://doi.org/10.1002/ffj.1258
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Ogunwande, Olawore, et al., 2003
Ogunwande, I.A.; Olawore, N.O.; Adeleke, K.A.; Ekundayo, O.; Koenig, W.A.,
Chemical composition of the leaf volatile oil of Psidium guajava L. growing in Nigeria,
Flavour Fragr. J., 2003, 18, 2, 136-138, https://doi.org/10.1002/ffj.1175
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Özcan, Tzakou, et al., 2003
Özcan, M.; Tzakou, O.; Couladis, M.,
Essential oil composition of Turkish herbal tea (Salvia aucheri Bentham var. canescens Boiss. Heldr.),
Flavour Fragr. J., 2003, 18, 4, 325-327, https://doi.org/10.1002/ffj.1229
. [all data]
Viña and Murillo, 2003
Viña, A.; Murillo, E.,
Essential oil composition from twelve varieties of basil (Ocimum spp) grown in Columbia,
J. Braz. Chem. Soc., 2003, 14, 5, 744-749, https://doi.org/10.1590/S0103-50532003000500008
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Juliani and Simon, 2002
Juliani, H.R.; Simon, J.E.,
Antioxidant acitivity of basil
in Trends in new crops and new uses, Janick,J.; Whipkey,A., ed(s)., ASHA Press, Alexandria, Va, 2002, 575-579. [all data]
Nagarajan, Rao, et al., 2001
Nagarajan, S.; Rao, L.J.M.; Gurudutt, K.N.,
Chemical composition of the volatiles of Hemidesmus indicus R. Br.,
Flavour Fragr. J., 2001, 16, 3, 212-214, https://doi.org/10.1002/ffj.985
. [all data]
Rajeswara Rao, 2001
Rajeswara Rao, B.R.,
Biomass and essential oil yields of rainfed palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.) supplied with different levels of organic manure and fertilizer nitrogen in semi-arid tropical climate,
Ind. Crops Prod., 2001, 14, 3, 171-178, https://doi.org/10.1016/S0926-6690(01)00081-4
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Senatore and Rigano, 2001
Senatore, F.; Rigano, D.,
Essential oil of two Lippia spp. (Verbenaceae) growing wild in Guatemala,
Flavour Fragr. J., 2001, 16, 3, 169-171, https://doi.org/10.1002/ffj.972
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Tzakou and Couladis, 2001
Tzakou, O.; Couladis, M.,
The essential oil of Micromeria graeca (L.) Bentham et Reichenb. growing in Greece,
Flavour Fragr. J., 2001, 16, 2, 107-109, https://doi.org/10.1002/ffj.955
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Adams, 2000
Adams, R.P.,
The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs),
Biochem. Syst. Ecol., 2000, 28, 10, 975-989, https://doi.org/10.1016/S0305-1978(00)00022-3
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Roussis, Tsoukatou, et al., 2000
Roussis, V.; Tsoukatou, M.; Petrakis, P.V.; Chinou, I.; Skoula, M.; Harborne, J.B.,
Volatile constituents of four Helichrysum species growing in Greece,
Biochem. Syst. Ecol., 2000, 28, 2, 163-175, https://doi.org/10.1016/S0305-1978(99)00046-0
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Dickens, 1999
Dickens, J.C.,
Predator-prey interactions: olfactory adaptations of generalist and specialist predators,
Agric. For. Entomol., 1999, 1, 1, 47-54, https://doi.org/10.1046/j.1461-9563.1999.00007.x
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Kaul, Gujral, et al., 1999
Kaul, V.K.; Gujral, R.K.; Singh, B.,
Volatile constituents of the essential oil of flowers of Rosa brunonii Lindl,
Flavour Fragr. J., 1999, 14, 1, 9-11, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<9::AID-FFJ761>3.0.CO;2-C
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Lopes, Kato, et al., 1999
Lopes, N.P.; Kato, M.J.; Andrade, E.H.A.; Maia, J.G.S.; Yoshida, M.; Planchart, A.R.; Katzin, A.M.,
Antimalarial use of volatile oil from leaves of Virola surinamensis (Rol.) Warb. by Waiãpi Amazon Indians,
J. Ethnopharmacol., 1999, 67, 3, 313-319, https://doi.org/10.1016/S0378-8741(99)00072-0
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Sajjadi and Ghassemi, 1999
Sajjadi, S.E.; Ghassemi, N.,
Volatile constituents of Nepeta glomerulosa Boiss. subsp. carmanica,
Flavour Fragr. J., 1999, 14, 5, 265-267, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<265::AID-FFJ822>3.0.CO;2-A
. [all data]
Siani, Ramos, et al., 1999
Siani, A.C.; Ramos, M.F.S.; Menezes-de-Lima, O., Jr.; Ribeiro-dos-Santos, R.; Fernadez-Ferreira, E.; Soares, R.O.A.; Rosas, E.C.; Susunaga, G.S.; Guimarães, A.C.; Zoghbi, M.G.B.; Henriques, M.G.M.O.,
Evaluation of anti-inflammatory-related activity of essential oils from the leaves and resin of species of Protium,
J. Ethnopharmacol., 1999, 66, 1, 57-69, https://doi.org/10.1016/S0378-8741(98)00148-2
. [all data]
da Silva, Andrade, et al., 1999
da Silva, M.H.L.; Andrade, E.H.A.; Zoghbi, M.G.B.; Luz, A.I.R.; da Silva, J.D.; Maia, J.G.S.,
The essential oils of Lantana camara L. occurring in North Brazil,
Flavour Fragr. J., 1999, 14, 4, 208-210, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<208::AID-FFJ811>3.0.CO;2-F
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Mallavarapu, Rao, et al., 1998
Mallavarapu, G.R.; Rao, B.R.R.; Kaul, P.N.; Ramesh, S.; Bhattacharya, A.K.,
Volatile constituents of the essential oils of the seeds and the herb of palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.),
Flavour Fragr. J., 1998, 13, 3, 167-169, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<167::AID-FFJ719>3.0.CO;2-B
. [all data]
Senatore, Urrunaga Soria, et al., 1998
Senatore, F.; Urrunaga Soria, E.; Urrunaga Soria, R.; Porta, G.D.; de Feo, V.,
Essential oil from two peruvian Satureja species,
Flavour Fragr. J., 1998, 13, 1, 1-4, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<1::AID-FFJ672>3.0.CO;2-4
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Fiorini, Fourasté, et al., 1997
Fiorini, C.; Fourasté, I.; David, B.; Bessière, J.M.,
Composition of the flower, leaf, and stem essential oils from Laurus nobilis L.,
Flavour Fragr. J., 1997, 12, 2, 91-93, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<91::AID-FFJ623>3.0.CO;2-3
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Jantan, Ali, et al., 1995
Jantan, I.; Ali, N.A.M.; Ahmad, A.S.; Ahmad, A.R.,
Constituents of the essential oil of Leptospermum javanicum blume from peninsular Malaysia,
Flavour Fragr. J., 1995, 10, 4, 255-258, https://doi.org/10.1002/ffj.2730100406
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Loayza, Abujder, et al., 1995
Loayza, I.; Abujder, D.; Aranda, R.; Jakupovic, J.; Collin, G.; Deslauriers, H.; Jean, F.-I.,
Essential oils of Baccharis salicifolia, B. latifolia and B. dracunculifolia,
Phytochemistry, 1995, 38, 2, 381-389, https://doi.org/10.1016/0031-9422(94)00628-7
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Raharivelomanana, Cambon, et al., 1993
Raharivelomanana, P.; Cambon, A.; Azzaro, M.; Bianchini, J.-P.; Claude-Lafontaine, A.; George, G.,
Volatile Constituents of Neocallitropsis pancheri (Carriere) de Laubenfels Heartwood Extracts (Cupressaceae),
J. Essent. Oil Res., 1993, 5, 6, 587-595, https://doi.org/10.1080/10412905.1993.9698289
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Wong and Tie, 1993
Wong, K.C.; Tie, D.Y.,
The Essential Oil of the Leaves of Murraya koenigii Spreng.,
J. Essent. Oil Res., 1993, 5, 4, 371-374, https://doi.org/10.1080/10412905.1993.9698245
. [all data]
Notes
Go To: Top, Kovats' 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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