2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
- Formula: C13H20O
- Molecular weight: 192.2973
- IUPAC Standard InChI: InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
- IUPAC Standard InChIKey: BGTBFNDXYDYBEY-FNORWQNLSA-N
- CAS Registry Number: 35044-68-9
- 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. - Species with the same structure:
- Other names: 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one; 2,6,6-Trimethyl-1-crotonoyl-1-cyclohexene; β-Damascone; (E)-β-Damascone; Dorinone; Damascone
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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 | Japan AIST/NIMC Database- Spectrum MS-IW-6332 |
| NIST MS number | 233268 |
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, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SPB-1 | 132. | 1395. | Misharina, Samusenko, et al., 2002 | 37. m/0.32 mm/0.25 μm, He |
| Capillary | SPB-1 | 143. | 1400. | Misharina, Samusenko, et al., 2002 | 37. m/0.32 mm/0.25 μm, He |
| Capillary | SPB-1 | 152. | 1406. | Misharina, Samusenko, et al., 2002 | 37. m/0.32 mm/0.25 μm, He |
| Capillary | SPB-1 | 162. | 1408. | Misharina, Samusenko, et al., 2002 | 37. m/0.32 mm/0.25 μm, He |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Petro | 1391.6 | Pang T., Zhu S., et al., 2007 | 50. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C; Tend: 270. C |
| Capillary | DB-Petro | 1393. | Pang T., Zhu S., et al., 2007 | 50. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C; Tend: 270. C |
| Capillary | HP-5 | 1409. | Mahattanatawee, Goodner, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min, 250. C @ 15. min |
| Capillary | ZB-5 | 1403. | Gocmen, Gurbuz, et al., 2004 | 0. m/0.32 mm/0.5 μm, 7. K/min, 265. C @ 5. min; Tstart: 40. C |
| Capillary | HP-5 | 1383. | Skaltsa, Demetzos, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
| Capillary | SPB-1 | 1401. | Misharina, Samusenko, et al., 2002 | 37. m/0.32 mm/0.25 μm, He, 8. K/min; Tstart: 100. C; Tend: 250. C |
| Capillary | DB-1 | 1366.6 | Chang, Sheng, et al., 1989 | 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C |
| Capillary | DB-1 | 1366.8 | Chang, Sheng, et al., 1989 | 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-Wax | 1797. | Ledauphin, Basset, et al., 2006 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
| Capillary | DB-Wax | 1782. | Gocmen, Gurbuz, et al., 2004 | 0. m/0.32 mm/0.5 μm, 7. K/min, 240. C @ 5. min; Tstart: 40. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1394. | Feizbakhsh and Naeemy, 2011 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 20. min, 4. K/min, 220. C @ 20. min |
| Capillary | HP-5 MS | 1412. | Miyazawa, Marumoto, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium, 4. K/min, 260. C @ 5. min; Tstart: 40. C |
| Capillary | HP-5 MS | 1420. | Radulovic, Blagojevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | HP-5 MS | 1411. | Radulovic, Dordevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | DB-5 | 1415. | Ozel, Gogus, et al., 2006 | 30. m/0.32 mm/0.25 μm, He, 60. C @ 0.5 min, 5. K/min, 280. C @ 2. min |
| Capillary | HP-5 | 1419.3 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
| Capillary | HP-1 | 1392. | Valette, Fernandez, et al., 2003 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 40. min; Tstart: 60. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | TR-5 MS | 1456. | Kurashov, Mitrukova, et al., 2014 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1419. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1422. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Siloxane, 5 % Ph | 1431. | VOC BinBase, 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane, 5 % phenyl | 1431. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
| Capillary | SF-96 | 1400. | Kawasaki, Matsui, et al., 1998 | Column length: 40. m; Column diameter: 0.28 mm; Program: 75C => 3C/min => 190C(25min) => 3C/min => 210C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Stabilwax | 1836. | Jirovetz, Buchbauer, et al., 2005 | 30. m/0.32 mm/0.5 μm, 40. C @ 5. min, 6. K/min, 280. C @ 5. min |
| Capillary | Innowax | 1830. | Kaya, Baser, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 60. C @ 10. min; Tend: 220. C |
| Capillary | HP-Innowax | 1830. | Kaya, Baser, et al., 1999, 2 | 60. m/0.25 mm/0.25 μm, He, 60. C @ 10. min; Tend: 220. C |
| Capillary | DB-Wax | 1824. | Kumazawa and Masuda, 1999 | 30. m/0.53 mm/1. μm, 5. K/min; Tstart: 40. C; Tend: 210. C |
| Capillary | DB-Wax | 1822. | Kumazawa and Masuda, 1999 | 60. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 210. C |
| Capillary | HP-Innowax FSC | 1830. | Tümen, Baser, et al., 1998 | 60. m/0.25 mm/0.25 μm, He, 60. C @ 10. min, 4. K/min, 220. C @ 10. min |
| Capillary | Carbowax 20M | 1815. | Kanasawud and Crouzet, 1990 | 50. C @ 10. min, 4. K/min; Column length: 40. m; Column diameter: 0.4 mm; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax FSC | 1830. | Kivcak B., Mert T., et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Innowax FSC | 1830. | Tabanca N., Demirci F., et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 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.
Misharina, Samusenko, et al., 2002
Misharina, T.A.; Samusenko, A.L.; Belyaeva, N.V.,
Gas chromatographic and IR spectroscopic characteristics of tri- and tetramethylcyclohexenyl butenyl ketones,
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Pang T., Zhu S., et al., 2007
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Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography,
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Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A.,
Volatile constituents and character impact compounds of selected Florida's tropical fruit,
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Gocmen, Gurbuz, et al., 2004
Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F.,
Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana,
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Skaltsa, Demetzos, et al., 2003
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Essential oil analysis and antimicrobial activity of eight Stachys species from Greece,
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Chang, Sheng, et al., 1989
Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K.,
Retention index of essential oil in temperature-programmed capillary column gas chromatography,
Acta Pharm. Sin., 1989, 24, 11, 847-852. [all data]
Ledauphin, Basset, et al., 2006
Ledauphin, J.; Basset, B.; Cohen, S.; Payot, T.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled Calvados and Cognac: Carbonyl and sulphur compounds,
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Feizbakhsh and Naeemy, 2011
Feizbakhsh, A.; Naeemy, A.,
Volatile constituents of essential oils of Eleocharis pauciflora (Light) Link and Eleocharis uniglumis (Link) J.A. Schultes growing wild in Iran,
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Miyazawa, Marumoto, et al., 2011
Miyazawa, M.; Marumoto, S.; Kobayashi, T.; Yoshida, S.; Utsumi, Y.,
Determination of characteristic components in essential oils from Wisteria braphybotrys using gas chromatography - olfactometry incremental dilution technique,
Rec. Nat. Prod., 2011, 5, 3, 221-227. [all data]
Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R.,
Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae),
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Radulovic, Dordevic, et al., 2010
Radulovic, N.; Dordevic, N.; Markovic, M.; Palic, R.,
Volatile constituents of Glechoma Hirsuta Waldst. Kit. and G. Hederacea L. (Lamiaceae),
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Ozel, Gogus, et al., 2006
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Comparison of direct thermal desorption with water distillation and superheated water extraction for the analysis of volatile components of Rosa damascena Mill. using GCxGC-TOF/MS,
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Leffingwell and Alford, 2005
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Volatile constituents of Perique tobacco,
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Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L.,
Volatile constituents from Romanesco cauliflower,
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Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V.,
Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press),
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Robinson, Adams, et al., 2012
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VOC BinBase,
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Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
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Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Balinova, A.; Guangjiun, Z.; Xihan, M.,
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Kaya, Baser, et al., 1999, 2
Kaya, A.; Baser, K.H.C.; Tümen, G.; Koca, F.,
The essential oil of Acinos suaveolens (Sm.) G. Don fil. Acinos arvensis (Lam.) Dandy and Acinos rotundifolius Pers. growing wild in Turkey,
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Tabanca N., Demirci F., et al., 2001
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Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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