2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-
- Formula: C13H18O
- Molecular weight: 190.2814
- IUPAC Standard InChI: InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
- IUPAC Standard InChIKey: POIARNZEYGURDG-FNORWQNLSA-N
- CAS Registry Number: 23726-93-4
- 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:
- Stereoisomers:
- Other names: β-Damascenone; trans-β-Damascenone; Damascenone; Damascenone, trans-; 2,6,6-Trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene; (2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; β-(E)-Damascenone; 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one, trans-; (2 E)-1-(2,6,6-trimethylcyclohexane-1,3-dien-1-yl)but-2-en-1-one; (E)-β-Damascenone; trans-Damascenone; 36649-63-5; 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (β-damascenone); (2 E)-1-(2,6,6-trimethylcyclohexane-1,3-dien-1-yl)but-2-en-1-one (β-damascenone); (E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
- Information on this page:
- Other data available:
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Kovats' RI, non-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-1 | DB-1 | CP Sil 8 CB | CP Sil 8 CB | DB-5 |
| Column length (m) | 60. | 25. | 30. | 30. | 30. |
| Carrier gas | He | He | H2 | H2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.2 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 60. | 50. | 50. | 60. |
| Tend (C) | 200. | 220. | 220. | 220. | |
| Heat rate (K/min) | 4. | 3. | 3. | 3. | 3. |
| Initial hold (min) | 5. | 3. | 2. | 2. | |
| Final hold (min) | 25. | ||||
| I | 1385. | 1374. | 1384. | 1384. | 1384. |
| Reference | Meccia G., Rosquete C., et al., 2006 | Mevy, Bessiere, et al., 2006 | Tayoub, Schwob, et al., 2006 | Tayoub, Schwob, et al., 2006, 2 | Lucero, Estell, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | HP-5 |
| Column length (m) | 30. |
| Carrier gas | He |
| Substrate | |
| Column diameter (mm) | 0.25 |
| Phase thickness (μm) | 0.25 |
| Tstart (C) | 60. |
| Tend (C) | 275. |
| Heat rate (K/min) | 4. |
| Initial hold (min) | |
| Final hold (min) | |
| I | 1386. |
| Reference | Nickavar, Salehi-Sormagi, et al., 2002 |
| Comment | MSDC-RI |
References
Go To: Top, Kovats' RI, non-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.
Meccia G., Rosquete C., et al., 2006
Meccia G.; Rosquete C.; Rojas L.B.; San Felician A.,
New labdane derivative from the essential oil of Acalypha plicata Mull.Arg.,
Flavour Fragr. J., 2006, 21, 3, 559-561, https://doi.org/10.1002/ffj.1679
. [all data]
Mevy, Bessiere, et al., 2006
Mevy, J.P.; Bessiere, J.M.; Rabier, J.; Dherbomez, M.; Ruzzier, M.; Millogo, J.; Viano, J.,
Composition and antimicrobial activities of the essential oil of Triumfetta rhomboidea Jacq.,
Flavour Fragr. J., 2006, 21, 1, 80-83, https://doi.org/10.1002/ffj.1511
. [all data]
Tayoub, Schwob, et al., 2006
Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Masotti, V.; Rabier, J.; Ruzzier, M.; Viano, J.,
Composition of volatile oils of Styrax (Styrax officinalis L.) leaves at different phenological stages,
Biochem. Syst. Ecol., 2006, 34, 9, 705-709, https://doi.org/10.1016/j.bse.2006.05.008
. [all data]
Tayoub, Schwob, et al., 2006, 2
Tayoub, G.; Schwob, I.; Bessière, J.-M.; Rabier, J.; Masotti, V.; J.; M.; Girard, G.; Viano, J.,
Essential oil composition of leaf, flower and stem of Styrax (Styrax officinalis L.) from south-eastern France,
Flavour Fragr. J., 2006, 21, 5, 809-812, https://doi.org/10.1002/ffj.1731
. [all data]
Lucero, Estell, et al., 2003
Lucero, M.E.; Estell, R.E.; Frederickson, E.L.,
The essential oil composition of Psorothamnus scoparius (A. Gray) Rydb.,
J. Essent. Oil Res., 2003, 15, 2, 108-111, https://doi.org/10.1080/10412905.2003.9712083
. [all data]
Nickavar, Salehi-Sormagi, et al., 2002
Nickavar, B.; Salehi-Sormagi, M.H.; Amin, Gh.; Daneshtalab, M.,
Steam volatiles of Vaccinium arctostaphylos,
Pharm. Biol., 2002, 40, 6, 448-449, https://doi.org/10.1076/phbi.40.6.448.8449
. [all data]
Notes
Go To: Top, Kovats' RI, non-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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