Thujol
- Formula: C10H18O
- Molecular weight: 154.2493
- IUPAC Standard InChI: InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8?,9-,10?/m1/s1
- IUPAC Standard InChIKey: DZVXRFMREAADPP-OWTMBLHMSA-N
- CAS Registry Number: 35732-37-7
- 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. - Stereoisomers:
- neo-Thujan-3-ol
- neo-Isothujan-3-ol
- Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, [1S-(1α,3α,4α,5α)]-
- Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1α,3β,4β,5α)-
- Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-
- (1S,3S,4S,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol
- cis-Thujanol
- Iso-3-Thujol
- Neo-3-Thujol
- Neo iso-3-Thujol
- neo-iso-Thujanol
- iso-3-Thujanol
- Other names: Thujyl alcohol; THUJANOL; (1α,3α,4α,5α)-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-ol
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Gas Chromatography
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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1165. | Stashenko, Jaramillo, et al., 2004 | 50. m/0.2 mm/0.2 μm, He, 40. C @ 15. min, 3. K/min, 250. C @ 40. min |
| Capillary | OV-1 | 1123. | Bicchi, Rubiolo, et al., 1998 | 25. m/0.25 mm/0.3 μm, 50. C @ 1. min, 3. K/min, 200. C @ 20. min |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-20M | 1623. | Jerkovic, Mastelic, et al., 2003 | 50. m/0.2 mm/0.2 μm, He, 70. C @ 4. min, 4. K/min, 180. C @ 10. min |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methylsiloxane + 5 % Ph-groups | 1100. | Nadim, Malik, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 7. K/min, 230. C @ 20. min |
| Capillary | HP-5 | 1130. | Pitarokili, Tzakou, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | ZEBRON-5 | 1157. | Öztürk, Akay, et al., 2002 | 6. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min, 200. C @ 15. min |
| Capillary | CP Sil 5 CB | 1138. | Kaul, Singh, et al., 1993 | 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 280. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1146. | Sharififar, Mozaffarian, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SE-30 | 1145. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-5 | 1095. | Jordán, Martínez, et al., 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (4min) => 1C/min => 64C => 2.5C/min => 155C => 5C/min => 250C |
| Capillary | CP Sil 8 CB | 1166. | Mockute and Judzentiene, 2003 | 50. m/0.32 mm/0.25 μm, He; Program: 70C(5min) => 3C/min => 100C (1min) => 25C/min => 250C (10min) |
| Packed | OV-101 | 1100. | Swigar and Silverstein, 1981 | N2, Chromosorb G 60-80mesh DMCS; Column length: 2.5 m; Program: not specified |
| Packed | OV-101 | 1125. | Swigar and Silverstein, 1981 | N2, Chromosorb G 60-80mesh DMCS; Column length: 2.5 m; Program: not specified |
| Packed | OV-101 | 1139. | Swigar and Silverstein, 1981 | N2, Chromosorb G 60-80mesh DMCS; Column length: 2.5 m; Program: not specified |
| Packed | OV-101 | 1155. | Swigar and Silverstein, 1981 | N2, Chromosorb G 60-80mesh DMCS; Column length: 2.5 m; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-20M | 1620. | Juteau, Jerkovic, et al., 2003 | 50. m/0.2 mm/0.2 μm, He, 70. C @ 4. min, 4. K/min, 180. C @ 10. min |
| Capillary | DB-Wax | 1638. | Tu, Onishi, et al., 2002 | 60. m/0.25 mm/0.25 μm, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min |
| Capillary | DB-Wax | 1664. | Umano, Hagi, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1679. | Umano, Hagi, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stashenko, Jaramillo, et al., 2004
Stashenko, E.E.; Jaramillo, B.E.; Martínez, J.R.,
Analysis of volatile secondary metabolites from Colombian Xylopia aromatica (Lamarck) by different extraction and headspace methods and gas chromatography,
J. Chromatogr. A, 2004, 1025, 1, 105-113, https://doi.org/10.1016/j.chroma.2003.10.059
. [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]
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]
Nadim, Malik, et al., 2011
Nadim, M.M.; Malik, A.A.; Ahmad, J.; Bakshi, S.K.,
The essential oil composition of Achillea millefolium L. cultivated under tropical conditions in India,
World J. Agricultural Sci., 2011, 7, 5, 561-565. [all data]
Pitarokili, Tzakou, et al., 2003
Pitarokili, D.; Tzakou, O.; Loukis, A.; Harvala, C.,
Volatile metabolites from Salvia fruticosa as antifungal agents in soilborne pathogens,
J. Agric. Food Chem., 2003, 51, 11, 3294-3301, https://doi.org/10.1021/jf0211534
. [all data]
Öztürk, Akay, et al., 2002
Öztürk, M.; Akay, F.; Duru, M.E.; Bilsel, G.; Harmandar, M.,
The volatile oil constituents and biological activity of aerial part of Inula heterolepis Boiss.,
Proc. ICNP-2002 - Trabzon/Turkiye, 2002, 298-303. [all data]
Kaul, Singh, et al., 1993
Kaul, V.K.; Singh, B.; Sood, R.P.,
Volatile Constituents of the Essential Oil of Tanacetum longifolium Wall.,
J. Essent. Oil Res., 1993, 5, 6, 597-601, https://doi.org/10.1080/10412905.1993.9698290
. [all data]
Sharififar, Mozaffarian, et al., 2007
Sharififar, F.; Mozaffarian, V.; Moradkhani, S.,
Comparison of antioxidant and free radical scavenging activities of the essential oils from flowers and fruits of Otostegia persica Boiss.,
Pakistan J. Biol. Sci., 2007, 10, 21, 3895-3899, https://doi.org/10.3923/pjbs.2007.3895.3899
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Jordán, Martínez, et al., 2003
Jordán, M.J.; Martínez, R.M.; Cases, M.A.; Sotomayor. J.A.,
Watering level effect on Thymus hyemalis lange essential oil yield and composition,
J. Agric. Food Chem., 2003, 51, 18, 5420-5427, https://doi.org/10.1021/jf034335m
. [all data]
Mockute and Judzentiene, 2003
Mockute, D.; Judzentiene, A.,
The myrtenol chemotype of essential oil of Tanacetum vulgare L. var. vulgare (tansy) growing wild in the Vilnius region,
Chemija, 2003, 14, 2, 103-107. [all data]
Swigar and Silverstein, 1981
Swigar, A.A.; Silverstein, R.M.,
Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130. [all data]
Juteau, Jerkovic, et al., 2003
Juteau, F.; Jerkovic, I.; Masotti, V.; Milos, M.; Mastelic, J.; Bessière, J.-M.; Viano, J.,
Composition and antimicrobial activity of the essential oil of Artemisia absinthium from Croatia and France,
Planta Medica, 2003, 69, 2, 158-161, https://doi.org/10.1055/s-2003-37714
. [all data]
Tu, Onishi, et al., 2002
Tu, N.T.M.; Onishi, Y.; Choi, H.-S.; Kondo, Y.; Bassore, S.M.; Ukeda, H.; Sawamura, M.,
Characteristic odor components of Citrus sphaerocarpa Tanaka (Kabosu) cold-pressed peel oil,
J. Agric. Food Chem., 2002, 50, 10, 2908-2913, https://doi.org/10.1021/jf011578a
. [all data]
Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.),
J. Agric. Food Chem., 2000, 48, 8, 3463-3469, https://doi.org/10.1021/jf0001738
. [all data]
Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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