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:
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

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

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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

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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; T_start: 60. C; T_end: 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; T_start: 60. C; T_end: 280. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

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

View large format table.

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; T_end: 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; T_end: 200. C

References

Go To: Top, Gas Chromatography, Notes

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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