3,5-Octadien-2-one, (E,E)-
- Formula: C8H12O
- Molecular weight: 124.1803
- IUPAC Standard InChI: InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
- IUPAC Standard InChIKey: LWRKMRFJEUFXIB-YTXTXJHMSA-N
- CAS Registry Number: 30086-02-3
- 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: (3E,5E)-3,5-Octadien-2-one; 3,5-(E,E)-Octadien-2-one; (E)-3,(E)-5-Octadien-2-one; (E,E)-3,5-Octadien-2-one; (E,E)-Octa-3,5-dien-2-one; Octa-3(E),5(E)-dien-2-one; trans-3,trans-5-Octadien-2-one; trans,trans-3,5-Octadien-2-one; 3,5-Octadien-2-one #1; (E,E) 3,5-Octadiene-2-one
- Information on this page:
- Other data available:
- Options:
Normal alkane 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 | HP-5 | HP-1 | Optima-1 | DB-1 |
| Column length (m) | 50. | 60. | 50. | 25. | 60. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.32 | 0.2 | 0.20 | 0.25 |
| Phase thickness (μm) | 0.5 | 0.25 | 0.5 | 0.25 | |
| Tstart (C) | 60. | 30. | 60. | 50. | 30. |
| Tend (C) | 250. | 260. | 220. | 250. | 200. |
| Heat rate (K/min) | 2. | 2. | 2. | 3. | 4. |
| Initial hold (min) | 2. | 3. | 25. | ||
| Final hold (min) | 40. | 28. | 40. | 20. | |
| I | 1068. | 1093.6 | 1057. | 1074. | 1063. |
| Reference | Valette, Fernandez, et al., 2006 | Leffingwell and Alford, 2005 | Valette, Fernandez, et al., 2003 | Brun, Bessière, et al., 2001 | Buttery and Ling, 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-1 | SE-30 | SE-30 |
| Column length (m) | 60. | 50. | 50. |
| Carrier gas | He | ||
| Substrate | |||
| Column diameter (mm) | 0.32 | 0.5 | 0.5 |
| Phase thickness (μm) | |||
| Tstart (C) | 30. | 40. | 40. |
| Tend (C) | 200. | 170. | 170. |
| Heat rate (K/min) | 4. | 3. | 3. |
| Initial hold (min) | 25. | 3. | 3. |
| Final hold (min) | 20. | ||
| I | 1063. | 1068. | 1069. |
| Reference | Hansen, Buttery, et al., 1992 | Heydanek and McGorrin, 1981 | Heydanek and McGorrin, 1981, 2 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Valette, Fernandez, et al., 2006
Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M.,
Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds,
Flavour Fragr. J., 2006, 21, 1, 107-110, https://doi.org/10.1002/ffj.1530
. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
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,
Food Chem., 2003, 80, 3, 353-358, https://doi.org/10.1016/S0308-8146(02)00272-8
. [all data]
Brun, Bessière, et al., 2001
Brun, G.; Bessière, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M.,
Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae),
Flavour Fragr. J., 2001, 16, 2, 116-119, https://doi.org/10.1002/ffj.958
. [all data]
Buttery and Ling, 1995
Buttery, R.G.; Ling, L.C.,
Volatile flavor components of corn tortillas and related products,
J. Agric. Food Chem., 1995, 43, 7, 1878-1882, https://doi.org/10.1021/jf00055a023
. [all data]
Hansen, Buttery, et al., 1992
Hansen, M.; Buttery, R.G.; Stern, D.J.; Cantwell, M.I.; Ling, L.C.,
Broccoli storage under low-oxygen atmosphere: Identification of higher boiling volatiles,
J. Agric. Food Chem., 1992, 40, 5, 850-852, https://doi.org/10.1021/jf00017a029
. [all data]
Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy identification of volatiles from rancid oat groats,
J. Agric. Food Chem., 1981, 29, 5, 1093-1095, https://doi.org/10.1021/jf00107a051
. [all data]
Heydanek and McGorrin, 1981, 2
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats,
J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016
. [all data]
Notes
Go To: Top, Normal alkane 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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