Thujone
- Formula: C10H16O
- Molecular weight: 152.2334
- IUPAC Standard InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N
- CAS Registry Number: 546-80-5
- Chemical structure:
This structure is also available as a 2d Mol file - Species with the same structure:
- Stereoisomers:
- Other names: Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1α,4α,5α)]-; α-Thujone; Thujone, cis; 3-Thujanone, (1S,4R,5R)-(-)-; Thujon; 3-Thujanone, (-)-; l-Thujone; 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one-, (1S,4R,5R)-; 3-Thujone; cis-Thujone; (Z)-Thujone; (-)-Thujone; Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-; NSC 93742; (1S,4R,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one; 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
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Van Den Dool and Kratz 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 | HP-Innowax | BP-20 | DB-Wax | HP-20M | DB-Wax |
Column length (m) | 30. | 50. | 30. | 50. | 60. |
Carrier gas | He | He | He | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.22 | 0.32 | 0.2 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.2 | 0.25 |
Tstart (C) | 60. | 60. | 40. | 70. | 70. |
Tend (C) | 280. | 220. | 240. | 180. | 230. |
Heat rate (K/min) | 3. | 2. | 7. | 4. | 2. |
Initial hold (min) | 4. | 2. | |||
Final hold (min) | 20. | 5. | 10. | 20. | |
I | 1435. | 1429. | 1438. | 1415. | 1431. |
Reference | Kundakovic, Fokialakis, et al., 2007 | Lesueur, de Rocca Serra, et al., 2007 | Mahattanatawee K., Perez-Cacho P.R., et al., 2007 | Maksimovic, Vidic, et al., 2007 | Choi, 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-Wax | BP-20 | HP-Innowax | HP-Innowax | DB-Wax |
Column length (m) | 60. | 50. | 30. | 30. | 60. |
Carrier gas | He | He | N2 | ||
Substrate | |||||
Column diameter (mm) | 0.22 | 0.22 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.50 | 0.25 |
Tstart (C) | 60. | 60. | 60. | 60. | 70. |
Tend (C) | 220. | 220. | 260. | 260. | 230. |
Heat rate (K/min) | 2. | 2. | 3. | 3. | 2. |
Initial hold (min) | 2. | ||||
Final hold (min) | 20. | 20. | 20. | ||
I | 1412. | 1399. | 1422. | 1422. | 1433. |
Reference | Cozzani, Muselli, et al., 2005 | Gonny, Bradesi, et al., 2004 | Tzakou, Couladis, et al., 2003 | Couladis, Tzakou, et al., 2001 | Choi and Sawamura, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | Carbowax 20M | Carbowax 20M |
Column length (m) | 25. | 60. |
Carrier gas | H2 | He |
Substrate | ||
Column diameter (mm) | 0.25 | 0.32 |
Phase thickness (μm) | 0.3 | 0.425 |
Tstart (C) | 50. | 45. |
Tend (C) | 200. | 300. |
Heat rate (K/min) | 3. | 3. |
Initial hold (min) | 1. | 3. |
Final hold (min) | 20. | 20. |
I | 1420. | 1416. |
Reference | Bicchi, Rubiolo, et al., 1998 | Mondello, Dugo, et al., 1995 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Kundakovic, Fokialakis, et al., 2007
Kundakovic, T.; Fokialakis, N.; Kovacevic, N.; Chinou, I.,
Essential oil composition of Achillea lingulata and A. umbellata,
Flavour Fragr. J., 2007, 22, 3, 184-187, https://doi.org/10.1002/ffj.1778
. [all data]
Lesueur, de Rocca Serra, et al., 2007
Lesueur, D.; de Rocca Serra, D.; Bighelli, A.; Hoi, T.M.; Ban, N.K.; Thai, T.H.; Casanova, J.,
Chemical composition and antibacterial activity of the essential oil of Michelia foveolata Merryll ex Dandy from Vietnam,
Flavour Fragr. J., 2007, 22, 4, 317-321, https://doi.org/10.1002/ffj.1799
. [all data]
Mahattanatawee K., Perez-Cacho P.R., et al., 2007
Mahattanatawee K.; Perez-Cacho P.R.; Davenport T.; Rouseff R.,
Comparison of three lychee cultivar odor profiles using gas chromatography-olfactometry and gas chromatography-sulfur detection,
J. Agric. Food Chem., 2007, 55, 5, 1939-1944, https://doi.org/10.1021/jf062925p
. [all data]
Maksimovic, Vidic, et al., 2007
Maksimovic, M.; Vidic, D.; Milos, M.; Solic, M.E.; Abadzic, S.; Siljak-Yakovlev, S.,
Effect of the environmental conditions on essential oil profile in two Dinaric Salvia species: S. brachyodon Vandas and S. officinalis L.,
Biochem. Syst. Ecol., 2007, 35, 8, 473-478, https://doi.org/10.1016/j.bse.2007.02.005
. [all data]
Choi, 2005
Choi, H.-S.,
Characteristic odor components of kumquat (Fortunella japonica Swingle) peel oil,
J. Agric. Food Chem., 2005, 53, 5, 1642-1647, https://doi.org/10.1021/jf040324x
. [all data]
Cozzani, Muselli, et al., 2005
Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J.,
Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica,
Flavour Fragr. J., 2005, 20, 4, 436-441, https://doi.org/10.1002/ffj.1463
. [all data]
Gonny, Bradesi, et al., 2004
Gonny, M.; Bradesi, P.; Casanova, J.,
Identification of the components of the essential oil from wild Corsican Daucus carota L. using 13C-NMR spectroscopy,
Flavour Fragr. J., 2004, 19, 5, 424-433, https://doi.org/10.1002/ffj.1330
. [all data]
Tzakou, Couladis, et al., 2003
Tzakou, O.; Couladis, M.; Slavkovska, V.; Mimica-Dukic, N.; Jancic, R.,
The essential oil composition of Salvia brachyodon Vandas,
Flavour Fragr. J., 2003, 18, 1, 2-4, https://doi.org/10.1002/ffj.1132
. [all data]
Couladis, Tzakou, et al., 2001
Couladis, M.; Tzakou, O.; Stojanovic, D.; Mimica-Dukic, N.; Jancic, R.,
The essential oil composition of Salvia argentea L.,
Flavour Fragr. J., 2001, 16, 3, 227-229, https://doi.org/10.1002/ffj.989
. [all data]
Choi and Sawamura, 2000
Choi, H.-S.; Sawamura, M.,
Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu),
J. Agric. Food Chem., 2000, 48, 10, 4868-4873, https://doi.org/10.1021/jf000651e
. [all data]
Bicchi, Rubiolo, et al., 1998
Bicchi, C.; Rubiolo, P.; Marschall, H.; Weyerstahl, P.; Laurent, R.,
Constituents of Artemisia roxburghiana Besser essential oil,
Flavour Fragr. J., 1998, 13, 1, 40-46, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<40::AID-FFJ688>3.0.CO;2-Z
. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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