Phenol, 5-methyl-2-(1-methylethyl)-, acetate
- Formula: C12H16O2
- Molecular weight: 192.2542
- IUPAC Standard InChI: InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
- IUPAC Standard InChIKey: WFMIUXMJJBBOGJ-UHFFFAOYSA-N
- CAS Registry Number: 528-79-0
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: O-Acetylthymol; Thymol acetate; Thymyl acetate; Thimyl acetate
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | TNO Volatile Compounds in Food - Chemical Concepts |
| NIST MS number | 249544 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1362. | Hazzit, Baaliouamer, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 8. min, 2. K/min, 280. C @ 30. min |
| Capillary | BP-1 | 1350. | Srivastava, Srivastava, et al., 2006 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 3. min; Tstart: 60. C |
| Capillary | HP-5MS | 1362. | Baranauskiene, Venskutonis, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 2. min, 4. K/min, 280. C @ 10. min |
| Capillary | BP-1 | 1348. | Raina, Srivastava, et al., 2002 | 25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C |
| Capillary | BP-1 | 1348. | Shawl, Srivastava, et al., 2002 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; Tstart: 60. C |
| Capillary | DB-5 | 1351. | Senatore and de Feo, 1999 | 30. m/0.25 mm/0.33 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min |
| Capillary | DB-5 | 1352. | de Feo, Porta, et al., 1998 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 250. C @ 20. min |
| Capillary | DB-5 | 1350. | Senatore, Urrunaga Soria, et al., 1998 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 250. C @ 20. min |
| Capillary | DB-5 | 1350. | Senatore, 1998 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 250. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1357. | Chorianopoulos N., Evergets E., et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | DB-1 | 1338. | Agnaniet, Makani, et al., 2005 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-1 | 1351. | de Feo, Urrunaga Soria, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min |
| Capillary | HP-5MS | 1357. | Chorianopoulos, Kalpoutzakis, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | DB-1 | 1348. | de Feo, Urrunaga Soria, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min; Tend: 250. C |
| Capillary | RTX-5 MS | 1357. | Hudaib, Speroni, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 10. min, 2.5 K/min; Tend: 180. C |
| Capillary | DB-5 | 1355. | Miri, Ramezani, et al., 2002 | He, 4. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 260. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-20M | 1809. | Skocibusic and Bezic, 2004 | 50. m/0.2 mm/0.2 μm, He, 70. C @ 4. min, 4. K/min, 180. C @ 10. min |
| Capillary | Supelcowax | 1840. | Bassole, Ouattara, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 2. K/min, 240. C @ 10. min; Tstart: 40. C |
| Capillary | HP20Wax | 1809. | Skocibusic and Bezic, 2003 | 50. m/0.2 mm/0.2 μm, He, 70. C @ 4. min, 4. K/min, 180. C @ 10. min |
| Capillary | HP-20M | 1809. | Milos, Radonic, et al., 2001 | 50. m/0.20 mm/0.20 μm, He, 70. C @ 4. min, 4. K/min, 180. C @ 10. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1850. | Bisio, Ciarallo, et al., 1998 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(8min) => 3C/min => 180C(5min) => 40C/min => 250C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Mega-5 | 1354. | Dell'Agli, Sanna, et al., 2012 | 25. m/0.25 mm/0.25 μm, Helium, 50. C @ 1. min, 3. K/min, 220. C @ 5. min |
| Capillary | DB-5 | 1347. | Cao, Li, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 5. min, 3. K/min, 250. C @ 20. min |
| Capillary | RTX-5 MS | 1359. | Hudaib and Aburjai, 2007 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 45. C; Tend: 210. C |
| Capillary | HP-5 | 1358. | Oliveira, Leitão, et al., 2007 | 25. m/0.2 mm/0.33 μm, H2, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | ZB-5 | 1352. | Biondi, Sari, et al., 2006 | 30. m/0.25 mm/0.25 μm, 2. K/min; Tstart: 40. C; Tend: 300. C |
| Capillary | HP-5 | 1364. | Figuérédo, Cabassu, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min |
| Capillary | DB-1 | 1336. | Iranshahi, Amin, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 1. min, 2.5 K/min, 265. C @ 20. min |
| Capillary | DB-5 | 1355. | Ouamba, Ouabonzi, et al., 2006 | 25. m/0.25 mm/0.15 μm, N2, 50. C @ 3. min, 4. K/min; Tend: 200. C |
| Capillary | HP-5 | 1364. | Figuérédo, Cabassu, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min |
| Capillary | DB-5 | 1354. | Sefidkon and Jamzad, 2005 | He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 40. C; Tend: 240. C |
| Capillary | DB-5 | 1324. | Tzakou and Constantinidis, 2005 | 30. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | SPB-1 | 1330. | Wong, Lee, et al., 2005 | 50. m/0.2 mm/0.33 μm, He, 50. C @ 3. min, 4. K/min, 220. C @ 30. min |
| Capillary | DB-5 | 1353. | Kalvandi, Sefidkon, et al., 2004 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min; Tend: 280. C |
| Capillary | DB-5 | 1355. | Sefidkon, Jamzad, et al., 2004 | 30. m/0.25 mm/0.25 μm, 50. C @ 5. min, 3. K/min; Tend: 250. C |
| Capillary | BPX-5 | 1366. | Vilaseca, Guy, et al., 2004 | 25. m/0.22 mm/1. μm, He, 60. C @ 5. min, 3. K/min, 250. C @ 10. min |
| Capillary | DB-5MS | 1358. | Maia, Taveira, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-1 | 1364. | Rasooli and Mirmostafa, 2003 | 60. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 220. C |
| Capillary | DB-1 | 1339. | Baher, Mirza, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-5 | 1354. | da Camara, Shepherd, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 290. C |
| Capillary | DB-5 | 1358. | Maia, Zoghbi, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | HP-5 | 1355. | Mohagheghzadeh, Shams-Ardakani, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 275. C |
| Capillary | OV-101 | 1347. | Dzumayev, Tkachenko, et al., 1999 | 52. m/0.26 mm/0.13 μm, Helium, 50. C @ 0. min, 3. K/min, 220. C @ 0. min |
| Capillary | DB-1 | 1330. | Salgueiro, Vila, et al., 1997 | 6. K/min; Tstart: 80. C; Tend: 220. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Mega-5 | 1352. | Dell'Agli, Sanna, et al., 2012 | 25. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-5 | 1349. | Cao, Li, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-5 | 1355. | Vilaseca, Guy, et al., 2004 | Program: not specified |
| Capillary | SE-30 | 1345. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-5 | 1352. | Güllüce, Sökmen, et al., 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 50C(3min) => 3C/min => 150C(10min) => 10 C/min => 250C |
| Capillary | DB-5 | 1355. | da Camara, Shepherd, et al., 2002 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | DB-5 | 1355. | Viana, Andrade-Neto, et al., 2002 | 30. m/0.25 mm/0.1 μm, He; Program: 35C => 4C/min => 180C => 20C/min => 280C |
| Capillary | Methyl Silicone | 1345. | Zenkevich, 1999 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-20M | 1809. | Bezic, Skocibusic, et al., 2005 | 50. m/0.20 mm/0.20 μm, Helium, 70. C @ 4. min, 4. K/min, 250. C @ 10. min |
| Capillary | Innowax | 1868. | Kaya, Baser, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 60. C @ 10. min; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax FSC | 1867. | Demirci, Paper, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | HP-Innowax | 1867. | Baser, Demirci, et al., 2002 | 60. m/0.25 mm/0.25 μm, He; Program: 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C |
| Capillary | Innowax FSC | 1868. | Kirimer, Tabanca, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10 min) => 4C/min => 220C(10min) => 1C/min => 240C |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hazzit, Baaliouamer, et al., 2006
Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G.,
Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities,
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Baranauskiene, Venskutonis, et al., 2003
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Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India,
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Chemical composition of the essential oil from Tagetes mandonii Sch. Bip. (Asteraceae),
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Volatile constituents of Minthostachys setosa (Briq.) Epl. (Lamiaceae) from Peru,
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Ouamba, Ouabonzi, et al., 2006
Ouamba, J.-M.; Ouabonzi, A.; Ekouya, A.; Bessière, J.-M.; Menut, C.; Abena, A.A.; Banzouzi, J.-T.,
Volatile constituents of the essential oil leaf of Lantana salvifolia Jacq. (Verbenaceae),
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. [all data]
Figuérédo, Cabassu, et al., 2005
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B.,
Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel,
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Sefidkon and Jamzad, 2005
Sefidkon, F.; Jamzad, Z.,
Chemical composition of the essential oil of three Iranian Satureja species (S. mutica, S. macrantha and S. intermedia),
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. [all data]
Tzakou and Constantinidis, 2005
Tzakou, O.; Constantinidis, T.,
Chemotaxonomic significance of volatile compounds in Thymus samius and its related species Thymus atticus and Thymus parnassicus,
Biochem. Syst. Ecol., 2005, 33, 11, 1131-1140, https://doi.org/10.1016/j.bse.2005.03.008
. [all data]
Wong, Lee, et al., 2005
Wong, K.C.; Lee, B.C.; Lam, N.F.; Ibrahim, P.,
Essential oils of the rhizomes of Alpinia conchigera Griff. and Alpinia latilabris Ridl.,
Flavour Fragr. J., 2005, 20, 4, 431-433, https://doi.org/10.1002/ffj.1458
. [all data]
Kalvandi, Sefidkon, et al., 2004
Kalvandi, R.; Sefidkon, F.; Atri, M.; Mirza, M.,
Analysis of the essential oil of Thymus eriocalyx from Iran,
Flavour Fragr. J., 2004, 19, 4, 341-343, https://doi.org/10.1002/ffj.1312
. [all data]
Sefidkon, Jamzad, et al., 2004
Sefidkon, F.; Jamzad, Z.; Mirza, M.,
Chemical variation in the essential oil of Satureja sahendica from Iran,
Food Chem., 2004, 88, 3, 325-328, https://doi.org/10.1016/j.foodchem.2003.12.044
. [all data]
Vilaseca, Guy, et al., 2004
Vilaseca, A.; Guy, I.; Charles, B.; Guinaudeau, H.; de Arias, A.R.; Fournet, A.,
Chemical composition and insecticidal activity of Hedeoma mandoniana essential oils,
J. Essent. Oil Res., 2004, 16, 4, 380-383, https://doi.org/10.1080/10412905.2004.9698749
. [all data]
Maia, Taveira, et al., 2003
Maia, J.G.S.; Taveira, F.S.N.; Andrade, E.H.A.; da Silva, M.H.L.; Zoghbi, M.G.B.,
Essential oils of Lippia grandis Schau.,
Flavour Fragr. J., 2003, 18, 5, 417-420, https://doi.org/10.1002/ffj.1241
. [all data]
Rasooli and Mirmostafa, 2003
Rasooli, I.; Mirmostafa, S.A.,
Bacterial susceptibility to and chemical composition of essential oils from Thymus kotschyanus and Thymus persicus,
J. Agric. Food Chem., 2003, 51, 8, 2200-2205, https://doi.org/10.1021/jf0261755
. [all data]
Baher, Mirza, et al., 2002
Baher, Z.F.; Mirza, M.; Ghorbanli, M.; Rezaii, M.B.,
The influence of water stress on plant height, herbal and essential oil yield and composition in Satureja hortensis L.,
Flavour Fragr. J., 2002, 17, 4, 275-277, https://doi.org/10.1002/ffj.1097
. [all data]
da Camara, Shepherd, et al., 2002
da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G.,
Análise químnica da cultura de tecidos do híbrido Clusia paralicola X Clusia weddelliana,
Revista Brasileira de Farmacognosia, 2002, 12, 26-28, https://doi.org/10.1590/S0102-695X2002000300013
. [all data]
Maia, Zoghbi, et al., 2000
Maia, J.G.S.; Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.,
Essential oils from Conobea scoparioides (Cham. Schltdl.) Benth.,
Flavour Fragr. J., 2000, 15, 6, 413-414, https://doi.org/10.1002/1099-1026(200011/12)15:6<413::AID-FFJ931>3.0.CO;2-H
. [all data]
Mohagheghzadeh, Shams-Ardakani, et al., 2000
Mohagheghzadeh, A.; Shams-Ardakani, M.; Ghannadi, A.,
Volatile constituents of callus and flower-bearing tops of Zataria multiflora Boiss. (Lamiaceae),
Flavour Fragr. J., 2000, 15, 6, 373-376, https://doi.org/10.1002/1099-1026(200011/12)15:6<373::AID-FFJ923>3.0.CO;2-9
. [all data]
Dzumayev, Tkachenko, et al., 1999
Dzumayev, Kh.K.; Tkachenko, K.G.; Tsibulskaya, I.A.,
Essential Oils of Origanum tytthanthum Gontsch. Produced from Plants Grown in Southern Uzbekistan,
J. Essent. Oil Res., 1999, 11, 11, 593-598, https://doi.org/10.1080/10412905.1999.9701220
. [all data]
Salgueiro, Vila, et al., 1997
Salgueiro, L.R.; Vila, R.; Tomi, F.; Figueiredo, A.C.; Barroso, J.G.; Cañigueral, S.; Casanova, J.; da Cunha, A.P.; Adzet, T.,
Variability of essential oils of Thymus caespititius from Portugal,
Phytochemistry, 1997, 45, 2, 307-311, https://doi.org/10.1016/S0031-9422(96)00872-2
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Güllüce, Sökmen, et al., 2003
Güllüce, M.; Sökmen, M.; Daferera, D.; Agar, G.; Özkan, H.; Kartal, N.; Polissiou, M.; Sökmen, A.; Sahín, F.,
In vitro antibacterial, antifungal, and antioxidant activities of the essential oil and methanol extracts of herbal parts and callus cultures of Satureja hortensis L.,
J. Agric. Food Chem., 2003, 51, 14, 3958-3965, https://doi.org/10.1021/jf0340308
. [all data]
Viana, Andrade-Neto, et al., 2002
Viana, F.A.; Andrade-Neto, M.; Pouliquen, Y.B.M.; Lucien, V.G.,
Chemical composition of the essential oil from roots of Philodendron acutatum Schott.,
J. Essent. Oil Res., 2002, 14, 3, 172-174, https://doi.org/10.1080/10412905.2002.9699814
. [all data]
Zenkevich, 1999
Zenkevich, I.G.,
Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols,
Rastitelnye Resursy (Plant Resources), 1999, 35, 1, 30-37. [all data]
Bezic, Skocibusic, et al., 2005
Bezic, N.; Skocibusic, M.; Dunkic, V.,
Phytochemical Composition and Antimicrobial Activityof Satureja montana L. and Satureja cunefolia Ten. Essential Oils,
Acta Bot. Croat., 2005, 64, 2, 313-322. [all data]
Kaya, Baser, et al., 1999
Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F.,
The essential oil of Acinos alpinus (L.) Moench growing in Turkey,
Flavour Fragr. J., 1999, 14, 1, 55-59, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<55::AID-FFJ784>3.0.CO;2-Q
. [all data]
Demirci, Paper, et al., 2004
Demirci, F.; Paper, D.H.; Franz, G.; Hüsnü Can Baser, K.,
Investigation of the origanum onites L. essential oil using the Chorioallantoic Membrane (CAM) assay,
J. Agric. Food Chem., 2004, 52, 2, 251-254, https://doi.org/10.1021/jf034850k
. [all data]
Baser, Demirci, et al., 2002
Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G.,
The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey,
Flavour Fragr. J., 2002, 17, 1, 41-45, https://doi.org/10.1002/ffj.1036
. [all data]
Kirimer, Tabanca, et al., 2000
Kirimer, N.; Tabanca, N.; Özek, T.; Tümen, G.; Baser, K.H.C.,
Essential oils of annual Sideritis species growing in Turkey,
Pharm. Biol., 2000, 38, 2, 106-111, https://doi.org/10.1076/1388-0209(200004)3821-1FT106
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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