Nootkatone
- Formula: C15H22O
- Molecular weight: 218.3346
- IUPAC Standard InChI: InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1
- IUPAC Standard InChIKey: WTOYNNBCKUYIKC-SLEUVZQESA-N
- CAS Registry Number: 4674-50-4
- 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. - Other names: 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4R-(4α,4aα,6β)]-; (4R,4aS,6R)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one; 4βH,5α-Eremophila-1(10),11-dien-2-one; 4βH,5α-Eremorphila-1(10)11-dien-2-one; 4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone, [4R-(4α,4aα,6β)]-; 6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone-, [4R-(4α,4aα,6β)]-; (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one; 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-; (+)-Nootkatone; Nootkanone; Nootkatane; [4R-(4α,4aα,6β)]-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylvinyl)naphthalen-2(3H)-one
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Van Den Dool and Kratz RI, 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 | BP-20 | DB-Wax | Supelcowax-10 | Innowax | Carbowax 20M |
| Column length (m) | 50. | 60. | 30. | 15. | 60. |
| Carrier gas | He | N2 | N2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.425 |
| Tstart (C) | 60. | 70. | 50. | 35. | 45. |
| Tend (C) | 220. | 230. | 200. | 225. | 300. |
| Heat rate (K/min) | 2. | 2. | 5. | 4. | 3. |
| Initial hold (min) | 2. | 5. | 3. | ||
| Final hold (min) | 20. | 20. | 20. | 20. | |
| I | 2527. | 2563. | 2539. | 2563. | 2506. |
| Reference | Gonny, Cavaleiro, et al., 2006 | Njoroge, Koaze, et al., 2005 | Martinez, Rosa, et al., 2004 | Chisholm, Jell, et al., 2003 | Mondello, Dugo, et al., 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, 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.
Gonny, Cavaleiro, et al., 2006
Gonny, M.; Cavaleiro, C.; Salgueiro, L.; Casanova, J.,
Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and 13C-NMR,
Flavour Fragr. J., 2006, 21, 1, 99-106, https://doi.org/10.1002/ffj.1527
. [all data]
Njoroge, Koaze, et al., 2005
Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M.,
Volatile Constituents of Redblush Grapefruit ( Citrus paradisi) and Pummelo ( Citrus grandis) Peel Essential Oils from Kenya,
J. Agric. Food Chem., 2005, 53, 25, 9790-9794, https://doi.org/10.1021/jf051373s
. [all data]
Martinez, Rosa, et al., 2004
Martinez, J.; Rosa, P.T.V.; Menut, C.; Leydet, A.; Brat, P.; Pallet, D.; Meireles, M.A.A.,
Valorization of Brazilian vetiver (Vetiveria zizanioides (L.) Nash ex Small) oil,
J. Agric. Food Chem., 2004, 52, 21, 6578-6584, https://doi.org/10.1021/jf049182x
. [all data]
Chisholm, Jell, et al., 2003
Chisholm, M.G.; Jell, J.A.; Cass, D.M., Jr.,
Characterization of the major odorants found in the peel oil of Citrus reticulata Blanco cv. Clementine using gas chromatography-olfactometry,
Flavour Fragr. J., 2003, 18, 4, 275-281, https://doi.org/10.1002/ffj.1188
. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, 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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