2,6-Octadienal, 3,7-dimethyl-, (Z)-
- Formula: C10H16O
- Molecular weight: 152.2334
- IUPAC Standard InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
- IUPAC Standard InChIKey: WTEVQBCEXWBHNA-YFHOEESVSA-N
- CAS Registry Number: 106-26-3
- 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. - Stereoisomers:
- Other names: β-Citral; cis-Citral; cis-3,7-Dimethyl-2,6-octadienal; beta-Citral; Neral; Z-Citral; (Z)-3,7-Dimethyl-2,6-octadienal; Citral B; (2Z)-3,7-Dimethyl-2,6-octadienal; 2,6-Octadienal, 3,7-dimethyl-, (2Z)-; (Z)-Neral; Neroli aldehyde; (Z)-3,7-Dimethylocta-2,6-dienal; Z-Citral (neral)
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Van Den Dool and Kratz RI, non-polar column, custom temperature program
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 | BPX-5 | SLB-5MS | HP-5MS | SE-52 | BPX-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.15 | 0.25 |
| Program | 35C => 4C/min => 200C => 30C/min => 300C (3min) | not specified | 50C(4min) => 10C/min => 200C(0.5min) => 20C/min => 260C(5min) | 45C => 1C/min => 100C => 5C/min => 250C(10min) | 50C => 1.5C/min => 230C => 15C/min => 260C |
| I | 1248. | 1238. | 1235. | 1238. | 1248. |
| Reference | Dharmawan, Kasapis, et al., 2007 | Mondello, Sciarrone, et al., 2007 | Pérez, Navarro, et al., 2007 | Sacchetti, Guerrini, et al., 2006 | Mondello, Casilli, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | 5 % Phenyl methyl siloxane | SE-52 | SE-52 | SE-52 | HP-5 |
| Column length (m) | 30. | 25. | 30. | 25. | 50. |
| Carrier gas | He | H2 | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.52 | 0.25 | 0.2 |
| Phase thickness (μm) | 0.15 | 0.43 | 0.15 | 0.25 | 0.33 |
| Program | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 60C(8min) => 3C/min => 180C => 20C/min => 250C(10min) | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 60C(8min) => 3C/min => 180C => 20C/min => 230C | 50C(2min) => 5C/min => 150C => 10C/min => 250C(30min) |
| I | 1238. | 1240. | 1237. | 1237. | 1235. |
| Reference | Sacchetti, Maietti, et al., 2005 | Frizzo, Lorenzo, et al., 2004 | Sacchetti, Medici, et al., 2004 | Lorenzo, Loayza, et al., 2003 | García, Alvarez, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | SE-52 | SE-52 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 25. | 30. | 30. |
| Carrier gas | He | H2 | He | H2 | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.40 | 0.25 | 0.25 | 0.25 |
| Program | 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) | 60 0C (8 min) 3 K/min -> 180 0C 20 K/min -> 250 0C (10 min) | 60C(8min) => 3C/min => 180C => 20C/min => 230C | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) |
| I | 1240. | 1238. | 1239. | 1231. | 1240. |
| Reference | Beaulieu and Grimm, 2001 | Lorenzo, Paz, et al., 2001 | Lorenzo, Dellacassa, et al., 2000 | Boulanger, Chassagne, et al., 1999 | Boulanger, Chassagne, et al., 1999 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | SE-52 |
| Column length (m) | 60. |
| Carrier gas | He |
| Substrate | |
| Column diameter (mm) | 0.32 |
| Phase thickness (μm) | 0.40 |
| Program | 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) |
| I | 1241. |
| Reference | Mondello, Dugo, et al., 1995 |
| Comment | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Dharmawan, Kasapis, et al., 2007
Dharmawan, J.; Kasapis, S.; Curran, P.; Johnson, J.R.,
Characterization of volatile compounds in selected citrus fruits from Asia. Part I: freshly-squeezed juice,
Flavour Fragr. J., 2007, 22, 3, 228-232, https://doi.org/10.1002/ffj.1790
. [all data]
Mondello, Sciarrone, et al., 2007
Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G.,
Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances,
J. Sep. Sci., 2007, 30, 12, 1905-1911, https://doi.org/10.1002/jssc.200600541
. [all data]
Pérez, Navarro, et al., 2007
Pérez, R.A.; Navarro, T.; de Lorenzo, C.,
HS-SPME analysis of the volatile compounds from spices as a source of flavour in 'Campo Real' table olive preparations,
Flavour Fragr. J., 2007, 22, 4, 265-273, https://doi.org/10.1002/ffj.1791
. [all data]
Sacchetti, Guerrini, et al., 2006
Sacchetti, G.; Guerrini, A.; Noriega, P.; Bianchi, A.; Bruni, R.,
Essential oil of wild Ocotea quixos (Lam.) Kosterm. (Lauraceae) leaves from Amazonian Ecuador,
Flavour Fragr. J., 2006, 21, 4, 674-676, https://doi.org/10.1002/ffj.1648
. [all data]
Mondello, Casilli, et al., 2005
Mondello, L.; Casilli, A.; Tranchida, P.Q.; Dugo, G.; Dugo, P.,
Comprehensive two-dimensional gas chromatography in combination with rapid scanning quadrupole mass spectrometry in perfume analysis,
J. Chromatogr. A, 2005, 1067, 1-2, 235-243, https://doi.org/10.1016/j.chroma.2004.09.040
. [all data]
Sacchetti, Maietti, et al., 2005
Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R.,
Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods,
Food Chem., 2005, 91, 4, 621-632, https://doi.org/10.1016/j.foodchem.2004.06.031
. [all data]
Frizzo, Lorenzo, et al., 2004
Frizzo, C.D.; Lorenzo, D.; Dellacassa, E.,
Composition and seasonal variation of the essential oils from two mandarin cultivars of Southern Brazil,
J. Agric. Food Chem., 2004, 52, 10, 3036-3041, https://doi.org/10.1021/jf030685x
. [all data]
Sacchetti, Medici, et al., 2004
Sacchetti, G.; Medici, A.; Maietti, S.; Radice, M.; Muzzoli, M.; Manfredini, S.; Braccioli, E.; Bruni, R.,
Composition and functional properties of the essential oil of Amazonian basil, Ocimum micranthum Willd., Labiatae in comparison with commercial essential oils,
J. Agric. Food Chem., 2004, 52, 11, 3486-3491, https://doi.org/10.1021/jf035145e
. [all data]
Lorenzo, Loayza, et al., 2003
Lorenzo, D.; Loayza, I.; Dellacassa, E.,
Composition of the essential oils from leaves of two Hedyosmum spp. from Bolivia,
Flavour Fragr. J., 2003, 18, 1, 32-35, https://doi.org/10.1002/ffj.1146
. [all data]
García, Alvarez, et al., 2002
García, D.; Alvarez, A.; Tornos, P.; Fernandez, A.; Sáenz, T.,
Gas chromatographic-mass spectrometry study of the essential oils of Pimenta racemosa var. terebinthina and P. racemosa var. grisea,
Z. Naturforsch., 2002, 57c, 449-451. [all data]
Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768
. [all data]
Lorenzo, Paz, et al., 2001
Lorenzo, D.; Paz, D.; Davies, P.; Vila, R.; Canigueral, S.; Dellacassa, E.,
Composition of a new essential oil type of Lippia alba (Mill.) N.E. Brown from Uruguay,
Flavour Fragr. J., 2001, 16, 5, 356-359, https://doi.org/10.1002/ffj.1011
. [all data]
Lorenzo, Dellacassa, et al., 2000
Lorenzo, D.; Dellacassa, E.; Atti-Serafini, L.; Santos, A.C.; Frizzo, C.; Paroul, N.; Moyna, P.; Mondello, L.; Dugo, G.,
Composition and stereoanalysis of Cymbopogon winterianus Jowitt oil from Southern Brazil,
Flavour Fragr. J., 2000, 15, 3, 177-181, https://doi.org/10.1002/1099-1026(200005/06)15:3<177::AID-FFJ887>3.0.CO;2-M
. [all data]
Boulanger, Chassagne, et al., 1999
Boulanger, R.; Chassagne, D.; Crouzet, J.,
Free and bound flavour components of amazonian fruits. 1: Bacuri,
Flavour Fragr. J., 1999, 14, 5, 303-311, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<303::AID-FFJ834>3.0.CO;2-C
. [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, non-polar column, custom temperature program, References
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