2,4,6-Octatriene, 2,6-dimethyl-
- Formula: C10H16
- Molecular weight: 136.2340
- IUPAC Standard InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
- IUPAC Standard InChIKey: GQVMHMFBVWSSPF-SOYUKNQTSA-N
- CAS Registry Number: 673-84-7
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: Allo-Ocimene; 2,6-Dimethyl-2,4,6-octatriene; cis-Allo-ocimene; Ocimene, A110; Neo-allo-ocimene; Ocimene, allo-; 2,6-dimethyl-octa-2,4,6-triene; NSC 406263; (Z)-Alloocimene; neo-allo-3,7-dimethyl-1,3,6-octatriene (neo-allo-ocimene); allo-3,7-dimethyl-1,3,6-octatriene (allo-ocimene)
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Normal alkane RI, non-polar column, custom temperature program
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-1 | Siloxane, 5 % Ph | DB-5 | Polydimethyl siloxane, 5 % phenyl | ZB-5 |
| Column length (m) | 30. | 60. | 30. | ||
| Carrier gas | Hydrogen | Helium | Nitrogen | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
| Phase thickness (μm) | 0.25 | 1.00 | 0.25 | ||
| Program | 45 0C 3 0C/min -> 175 0C 15 0C/min -> 300 0C (10 min) | not specified | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | not specified | not specified |
| I | 1110. | 1124. | 1132. | 1124. | 1132. |
| Reference | Albano, Lima, et al., 2012 | VOC BinBase, 2012 | Miyazaki, Plotto, et al., 2011 | Skogerson, Wohlgemuth, et al., 2011 | Vazques, Aimar, et al., 2011 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | ZB-5 | HP-5 MS | DB-5 | DB-1 | HP-1 |
| Column length (m) | 30. | 30. | 30. | 60. | 50. |
| Carrier gas | Nitrogen | Helium | Helium | Helium | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.33 |
| Program | not specified | 50 0C (2 min) 3 0C/min -> 130 0C (2 min) 5 0C/min -> 270 0C | 50 0C m6 0C/min -> 140 0C 5 0C/min -> 160 0C (1 min) 10 0C/min -> 200 0C | 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min) | 40C(2min) => 2C/min => 200C => 15C/min => 250C (30min) |
| I | 1132. | 1125. | 1119. | 1122. | 1117. |
| Reference | Vazquez, Demmel, et al., 2011 | Bamoniri, Mirjalili, et al., 2010 | Courtois, Paine, et al., 2009 | Delort and Jaquier, 2009 | Barra, Baldovini, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-1 | CP Sil 8 CB | CP Sil 8 CB | CP Sil 8 CB |
| Column length (m) | 30. | 30. | 30. | 50. | 50. |
| Carrier gas | He | H2 | He | He | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Program | 45C => 3C/min => 175C => 15C/min => 300C (10min) | 45 0C 3 0C/min -> 175 0C 15 0C/min -> 300 0C (10 min) | 50C(3min) => 3C/min => 100C => 2.7C/min => 140C => 2.4C/min => 180C => 6C/min => 250C | 60 0C (2 min) 5 0C/min -> 160 0C 5 0C/min -> 250 0C (10 min) | 60 0C (2 min) 5 0C/min -> 160 0C (1 min) 10 0C/min -> 280 0C (3 min) |
| I | 1110. | 1110. | 1131. | 1132. | 1132. |
| Reference | Ferreira, Meireles de Sousa, et al., 2007 | Kamatou, Viljoen, et al., 2007 | Meekijjaroenroj, Bessière, et al., 2007 | Mockute, Bernotiene, et al., 2007 | Radusiene, Judzentiene, 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 | SE-52 | DB-1 | DB-5 | SE-52 |
| Column length (m) | 30. | 25. | 30. | 30. | |
| Carrier gas | He | H2 | Helium | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | |
| Phase thickness (μm) | 0.25 | 0.42 | 0.25 | 0.15 | |
| Program | 50C(2min) => 6C/min => 200C => 10C/min => 270C(10min) | 60C(8min) => 3C/min => 180C => 20C/min => 250C (10min) | not specified | 60C => 2C/min => 100C => 3C/min => 160C => 5C/min => 280C | 45C => 1C/min => 100C => 5C/min => 250C (10min) |
| I | 1131. | 1126. | 1126. | 1127. | 1144. |
| Reference | Deng, Xu, et al., 2006 | Lorenzo, Loayza, et al., 2006 | Soumaghi, Amin, et al., 2006 | Srivastava, Mallavarapu, et al., 2006 | Tognolini, Barocelli, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SE-52 | VF-5MS | DB-1 | DB-1 | BPX-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.15 | 0.25 | 0.25 | 0.25 | 0.25 |
| Program | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 40C(1min) => 15C/min => 100C => 4C/min => 250C (1min) | 45C => 3C/min => 175C => 15C/min => 300C (10min) | 45C => 3C/min => 175C => 15C/min => 300C (10min) | 50C => 3C/min => 150C (10min) => 10C/min => 250C |
| I | 1132. | 1122. | 1110. | 1117. | 1123. |
| Reference | Tognolini, Barocelli, et al., 2006 | Xie, Sun, et al., 2006 | Figueiredo, Sim-Sim, et al., 2005 | Figueiredo, Sim-Sim, et al., 2005 | Kordali, Kotan, 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 8 CB | CP Sil 8 CB | SE-30 | HP-5 | DB-5 |
| Column length (m) | 50. | 50. | 30. | 30. | |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Program | 50 0C (2 min) 3 0C/min -> 180 0C (1 min) 20 0C/min -> 250 0C (2 min) | 50C(2min) => 3C/min => 180C(1min) => 20C/min => 250C (2min) | not specified | 60C(5min) => 1C/min => 140C => 10C/min => 270C(5min) | 40C => 2C/min => 60C => 4C/min => 260C |
| I | 1129. | 1129. | 1118. | 1131. | 1130. |
| Reference | Mockutë, Bernotienë, et al., 2004 | Mockutë, Judbentienë, et al., 2004 | Vinogradov, 2004 | Singh, Singh, et al., 2003 | Andrade, Maia, et al., 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-5 | DB-1 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 30. | ||
| Carrier gas | He | He | H2 | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Program | 45C => 3C/min => 175C => 15C/min => 240C (10min) | 60C => 3C/min => 240C => 30C/min => 300C | 45C => 3C/min => 175C => 15C/min => 240C(10min) | not specified | not specified |
| I | 1110. | 1127. | 1110. | 1129. | 1139. |
| Reference | Baratta, Dorman, et al., 1998 | Yusuf, Begum, et al., 1998 | Figueiredo, Barroso, et al., 1997 | Isidorov, Zenkevich, et al., 1997 | Isidorov, Zenkevich, et al., 1997 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Albano, Lima, et al., 2012
Albano, S.M.; Lima, A.S.; Miguel, M.G.; Pedro, L.G.; Barroso, J.G.; Figueiredo, A.C.,
Antioxidant, anti-5-lipoxygenase and antiacetylcholinesterase activities of essential oils and decoction water of some aromatic plants,
Rec. Nat. Prod., 2012, 6, 1, 35-48. [all data]
VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Miyazaki, Plotto, et al., 2011
Miyazaki, T.; Plotto, A.; Goodner, K.; Gmitter F.G.,
Distribution of aroma volatile compounds in tangerine hybrids and proposed inheritance,
J. Sci. Food Agric., 2011, 91, 3, 449-460, https://doi.org/10.1002/jsfa.4205
. [all data]
Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]
Vazques, Aimar, et al., 2011
Vazques, A.M.; Aimar, M.L.; Demmel, G.I.; Criado, S.G.; Ruiz, G.M.; Cantero, J.J.; Rossi, L.I.; Velasco, M.I.,
Determination of volatile organic compounds of Tagetes argentina Cabrera (asteraceae) using HS-SPME analysis,
Boletin Latinoamericano y del Caribe Plantas Medicinales y Aromaticas, 2011, 10, 5, 463-469. [all data]
Vazquez, Demmel, et al., 2011
Vazquez, A.M.; Demmel, G.I.; Criado, S.G.; Aimar, M.L.; Cantero, J.; Rossi, L.I.; Velasco, M.I.,
Phytochemistry of TAgetes minuta L. (Asteraceae) from Cordoba, Argentina: comparative study between essential oil and HS-SPME analyses,
Boletin Latinoamericano y del Caribe Plantas Medicinales y Aromaticas, 2011, 10, 4, 351-362. [all data]
Bamoniri, Mirjalili, et al., 2010
Bamoniri, A.; Mirjalili, B.B.F.; Mazoochi, A.; Naeimi, H.; Golchin, H.; Batooli, H.,
Study of the bioactive and fragrant constituents extracted from leaves and aerial parts of Haplophyllum glabrrimum Bge ex Bioss from Central Iran by nano scale injection,
Digest J. of Nanomaterial and Biostructures, 2010, 5, 1, 169-172. [all data]
Courtois, Paine, et al., 2009
Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J.,
Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana,
J. Chem. Ecol., 2009, 35, 11, 1349-1362, https://doi.org/10.1007/s10886-009-9718-1
. [all data]
Delort and Jaquier, 2009
Delort, E.; Jaquier, A.,
Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract,
Flav. Fragr. J., 2009, 24, 3, 123-132, https://doi.org/10.1002/ffj.1922
. [all data]
Barra, Baldovini, et al., 2007
Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L.,
Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE),
Food Chem., 2007, 101, 3, 1279-1284, https://doi.org/10.1016/j.foodchem.2005.12.027
. [all data]
Ferreira, Meireles de Sousa, et al., 2007
Ferreira, N.J.; Meireles de Sousa, I.G.; Luís, T.C.; Currais, A.J.M.; Figueiredo, C.; Cost, M.M.; Lima, A.S.B.; Santos, P.A.G.; Barroso, J.G.; Pedro, L.G.; Scheffer, J.J.C.,
Pittosporum undulatum Vent. grown in Portugal: secretory structures, seasonal variation and enantiomeric composition of its essential oil,
Flavour Fragr. J., 2007, 22, 1, 1-9, https://doi.org/10.1002/ffj.1748
. [all data]
Kamatou, Viljoen, et al., 2007
Kamatou, G.P.P.; Viljoen, A.M.; Figueiredo, A.C.; Tilney, P.M.; Van Zyl, R.L.; Barroso, J.G.; Pedro, L.G.; Van Vuuren, S.F.,
Trichomes, essential oil composition and biological activities of Salvia albanicus Benth. and S. dolomitica Codd, two species from the Cape region of Soith Africa,
South African J. Botany, 2007, 73, 1, 102-108, https://doi.org/10.1016/j.sajb.2006.08.001
. [all data]
Meekijjaroenroj, Bessière, et al., 2007
Meekijjaroenroj, A.; Bessière, J.-M.; Anstett, M.-C.,
Chemistry of floral scents in four Licuala species (Arecaceae),
Flavour Fragr. J., 2007, 22, 4, 300-310, https://doi.org/10.1002/ffj.1797
. [all data]
Mockute, Bernotiene, et al., 2007
Mockute, D.; Bernotiene, G.; Judzentiene, A.,
The essential oil of Ground Ivy (Glechoma hederaceae L.) growing wild in Eastern Lithuania,
J. Essent. Oil Res., 2007, 19, 5, 449-451, https://doi.org/10.1080/10412905.2007.9699948
. [all data]
Radusiene, Judzentiene, et al., 2007
Radusiene, J.; Judzentiene, A.; Peciulyte, D.; Janulis, V.,
Essential Oil Composition and Antimicrobial Assay of Acorus calamus Leaves from Different Wild Populations,
Plant Genetic Resources: Characterization and Utilization, 2007, 5, 1, 37-44, https://doi.org/10.1017/S1479262107390928
. [all data]
Deng, Xu, et al., 2006
Deng, C.; Xu, X.; Yao, N.; Li, N.; Zhang, X.,
Rapid determination of essential oil compounds in Artemisia Selengensis Turcz by gas chromatography-mass spectrometry with microwave distillation and simultaneous solid-phase microextraction,
Anal. Chim. Acta., 2006, 556, 2, 289-294, https://doi.org/10.1016/j.aca.2005.09.038
. [all data]
Lorenzo, Loayza, et al., 2006
Lorenzo, D.; Loayza, I.; Dellacassa, E.,
Composition and chiral characterization of the essential oil of Buddleja tucumanensis from Bolivia,
Flavour Fragr. J., 2006, 21, 1, 95-98, https://doi.org/10.1002/ffj.1526
. [all data]
Soumaghi, Amin, et al., 2006
Soumaghi, M.H.S.; Amin, G.; Samadi, N.,
Chemical composition and antimicrobial activity of essential oil of Salvia spinosa L.,
Asian J. Plant Sci., 2006, 5, 4, 654-656, https://doi.org/10.3923/ajps.2006.654.656
. [all data]
Srivastava, Mallavarapu, et al., 2006
Srivastava, S.; Mallavarapu, G.R.; Rai, S.K.; Singh, D.; Mishra, R.; Pandey-Rai, S.; Kumar, S.,
Composition of the essential oils of the leaves and flowers of Rhus mysurensis Heyne ex Wight Arn growing in the Aravalli mountain range at New Delhi,
Flavour Fragr. J., 2006, 21, 2, 228-229, https://doi.org/10.1002/ffj.1561
. [all data]
Tognolini, Barocelli, et al., 2006
Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M.,
Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity,
Life Sciences, 2006, 78, 13, 1419-1432, https://doi.org/10.1016/j.lfs.2005.07.020
. [all data]
Xie, Sun, et al., 2006
Xie, J.; Sun, B.; Yu, M.,
Constituents of top fragrance from fresh flowers of Robinia Pseudoacacia L. occurring in China,
Flavour Fragr. J., 2006, 21, 5, 798-800, https://doi.org/10.1002/ffj.1720
. [all data]
Figueiredo, Sim-Sim, et al., 2005
Figueiredo, A.C.; Sim-Sim, M.; Costa, M.M.; Barroso, J.G.; Pedro, L.G.; Esquível, M.G.; Gutierres, F.; Lobo, C.; Fontinha, S.,
Comparison of the essential oil composition of four Plagiochila species: P. bifaria, P. maderensis, P. retrorsa and P. stricta,
Flavour Fragr. J., 2005, 20, 6, 703-709, https://doi.org/10.1002/ffj.1627
. [all data]
Kordali, Kotan, et al., 2005
Kordali, S.; Kotan, R.; Mavi, A.; Cakir, A.; Ala, A.; Yildirim, A.,
Determination of the chemical composition and antioxidant activity of the essential oil of Artemisia dracunculus and of the antifungal and antibacterial activities of Turkish Artemisia absinthium, A. dracunculus, Artemisia santonicum, and Artemisia spicigera essential oils,
J. Agric. Food Chem., 2005, 53, 9452-9458. [all data]
Mockutë, Bernotienë, et al., 2004
Mockutë, D.; Bernotienë, G.; Judbentienë, A.,
Chemical composition of essential oils of Origanum vulgare L. growing in Lithuania,
Biologija, 2004, 4, 44-49. [all data]
Mockutë, Judbentienë, et al., 2004
Mockutë, D.; Judbentienë, A.; Bernotienë, G.,
Volatile constituents of cultivated Origanum vulgare L. inflorescences and leaves,
Chemija, 2004, 15, 1, 33-37. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Singh, Singh, et al., 2003
Singh, G.; Singh, O.P.; de Lampasona, M.P.; Catalán, C.A.N.,
Studies on essential oils. Part 35: chemical and biocidal investigations on Tagetes erecta leaf volatile oil,
Flavour Fragr. J., 2003, 18, 1, 62-65, https://doi.org/10.1002/ffj.1158
. [all data]
Andrade, Maia, et al., 2000
Andrade, E.H.A.; Maia, J.G.S.; Zoghbi, M.G.B.,
Aroma volatile constituents of Brazilian varieties of mango fruit,
J. Food Comp. Anal., 2000, 13, 1, 27-33, https://doi.org/10.1006/jfca.1999.0841
. [all data]
Baratta, Dorman, et al., 1998
Baratta, M.T.; Dorman, H.J.; Deans, S.G.; Figueiredo, A.C.; Barroso, J.G.; Ruberto, G.,
Antimicrobial and antioxidant properties of some commercial essential oils,
Flavour Fragr. J., 1998, 13, 4, 235-244, https://doi.org/10.1002/(SICI)1099-1026(1998070)13:4<235::AID-FFJ733>3.0.CO;2-T
. [all data]
Yusuf, Begum, et al., 1998
Yusuf, M.; Begum, J.; Mondello, L.; Stagno d'Alcontres, I.S.,
Studies on the essential oil bearing plants of Bangladesh. Part VI. Composition of the oil of Ocimum gratissimum L.,
Flavour Fragr. J., 1998, 13, 3, 163-166, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<163::AID-FFJ714>3.0.CO;2-1
. [all data]
Figueiredo, Barroso, et al., 1997
Figueiredo, A.C.; Barroso, J.G.; Pedro, L.G.; Fontinha, S.S.; Looman, A.; Scheffer, J.J.C.,
Composition of the essential oil of Monizia edulis Lowe, an endemic species of the Madeira Archipelago,
Flavour Fragr. J., 1997, 12, 1, 29-31, https://doi.org/10.1002/(SICI)1099-1026(199701)12:1<29::AID-FFJ607>3.0.CO;2-K
. [all data]
Isidorov, Zenkevich, et al., 1997
Isidorov, V.; Zenkevich, I.; Sacharevich, T.,
Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants,
Chem. Anal. (Warsaw), 1997, 42, 627-634. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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