Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1α,4β,5α)]-
- Formula: C10H16O
- Molecular weight: 152.2334
- IUPAC Standard InChI: InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8?,10-/m1/s1
- IUPAC Standard InChIKey: USMNOWBWPHYOEA-HUWCLSLFSA-N
- CAS Registry Number: 471-15-8
- 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. - Stereoisomers:
- Other names: β-Thujone; Isothujone; 3-Thujanone, (1S,4S,5R)-(+)-; (+)-Isothujone; D-β-Thujone; D-Isothujone; Thujone, (+)-; (+)-Thujone; (+)-β-Thujone; 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one-, (1S,4S,5R)-; (E)-Thujone; Thujone trans; trans-Thujone; cis-Thujone (CAS); NSC 67392; (1S,4S,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one; 7785-59-3; 33766-29-9; cis-Thujone; trans-thujone (β-thujone); (d) 1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one (thujone)
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- Other data available:
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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 | HP-20M | RTX-Wax | HP-20M | HP-Innowax |
| Column length (m) | 30. | 50. | 60. | 50. | 30. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.2 | 0.22 | 0.2 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.2 | 0.25 | 0.2 | 0.5 |
| Tstart (C) | 60. | 70. | 60. | 70. | 60. |
| Tend (C) | 280. | 180. | 220. | 180. | 260. |
| Heat rate (K/min) | 3. | 4. | 2. | 4. | 3. |
| Initial hold (min) | 4. | 4. | |||
| Final hold (min) | 10. | 20. | 10. | ||
| I | 1451. | 1426. | 1426. | 1413. | 1442. |
| Reference | Kundakovic, Fokialakis, et al., 2007 | Maksimovic, Vidic, et al., 2007 | Cozzani, Muselli, et al., 2005 | Jerkovic, Mastelic, et al., 2003 | Tzakou, Couladis, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | Innowax | HP-Innowax | DB-Wax | Carbowax 20M |
| Column length (m) | 30. | 30. | 60. | 25. |
| Carrier gas | He | He | N2 | H2 |
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.5 | 0.50 | 0.25 | 0.3 |
| Tstart (C) | 60. | 60. | 70. | 50. |
| Tend (C) | 260. | 260. | 230. | 200. |
| Heat rate (K/min) | 3. | 3. | 2. | 3. |
| Initial hold (min) | 2. | 1. | ||
| Final hold (min) | 10. | 20. | 20. | |
| I | 1442. | 1442. | 1449. | 1446. |
| Reference | Couladis, Chinou, et al., 2002 | Couladis, Tzakou, et al., 2001 | Choi and Sawamura, 2000 | Bicchi, Rubiolo, et al., 1998 |
| Comment | MSDC-RI | MSDC-RI | 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]
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]
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]
Jerkovic, Mastelic, et al., 2003
Jerkovic, I.; Mastelic, J.; Milos, M.; Juteau, F.; Masotti, V.; Viano, J.,
Chemical variability of Artemisia vulgaris L. essential oils originated from the Mediterranean area of France and Croatia,
Flavour Fragr. J., 2003, 18, 5, 436-440, https://doi.org/10.1002/ffj.1246
. [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, Chinou, et al., 2002
Couladis, M.; Chinou, I.B.; Tzakou, O.; Loukis, A.,
Composition and antimicrobial activity of the essential oil of Ballota pseudodictamnus L. Bentham,
Phytother. Res., 2002, 16, 8, 723-726, https://doi.org/10.1002/ptr.1043
. [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]
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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