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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Normal alkane 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 | DB-Wax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 60. | 60. | 60. | 60. | 60. |
| Carrier gas | N2 | N2 | |||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 70. | 70. | 70. | 70. | 70. |
| Tend (C) | 230. | 230. | 230. | 230. | 230. |
| Heat rate (K/min) | 2. | 2. | 2. | 2. | 2. |
| Initial hold (min) | 2. | 2. | 2. | 2. | 2. |
| Final hold (min) | 20. | 20. | 20. | 20. | 20. |
| I | 2525. | 2526. | 2532. | 2563. | 2563. |
| Reference | Lan Phi N.T., Nishiyama C., et al., 2006 | Lan Phi N.T., Nishiyama C., et al., 2006 | Sawamura, Onishi, et al., 2006 | Njoroge, Koaze, et al., 2005 | Njoroge, Koaze, et al., 2005, 2 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | DB-Wax | DB-Wax |
| Column length (m) | 60. | 60. |
| Carrier gas | N2 | He |
| Substrate | ||
| Column diameter (mm) | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 |
| Tstart (C) | 70. | 40. |
| Tend (C) | 230. | 200. |
| Heat rate (K/min) | 2. | 2. |
| Initial hold (min) | 2. | |
| Final hold (min) | ||
| I | 2544. | 2504. |
| Reference | Tu, Thanh, et al., 2002 | Umano, Hagi, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Lan Phi N.T., Nishiyama C., et al., 2006
Lan Phi N.T.; Nishiyama C.; Choi H.-S.; Sawamura M.,
Evaluation of aroma characteristic compounds of Citrus natsudaidai Hayata (Natsudaidai) cold-pressed peel oil,
Biosci. Biotechnol. Biochem., 2006, 70, 8, 1832-1838, https://doi.org/10.1271/bbb.50705
. [all data]
Sawamura, Onishi, et al., 2006
Sawamura, M.; Onishi, Y.; Ikemoto, J.; Tu, N.T.M.; Phi, N.T.L.,
Characteristic odour components of bergamot (Citrus bergamia Risso) essential oil,
Flavour Fragr. J., 2006, 21, 4, 609-615, https://doi.org/10.1002/ffj.1604
. [all data]
Njoroge, Koaze, et al., 2005
Njoroge, S.M.; Koaze, H.; Mwaniki, M.; Minh Tu, N.T.; Sawamura, M.,
Essential oils of Kenyan Citrus fruits: volatile components of two varieties of mandarins (Citrus reticulata) and a tangelo (C. paradisi × C. tangerina),
Flavour Fragr. J., 2005, 20, 1, 74-79, https://doi.org/10.1002/ffj.1376
. [all data]
Njoroge, Koaze, et al., 2005, 2
Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M.,
Essential oil constituents of three varieties of Kenyan sweet oranges (Citrus sinensis),
Flavour Fragr. J., 2005, 20, 1, 80-85, https://doi.org/10.1002/ffj.1377
. [all data]
Tu, Thanh, et al., 2002
Tu, N.T.M.; Thanh, L.X.; Une, A.; Ukeda, H.; Sawamura, M.,
Volatile constituents of Vietnamese pummelo, orange, tangerine and lime peel oils,
Flavour Fragr. J., 2002, 17, 3, 169-174, https://doi.org/10.1002/ffj.1076
. [all data]
Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T.,
Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.),
J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951
. [all data]
Notes
Go To: Top, Normal alkane 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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