cis-3-Hexenyl salicylate
- Formula: C13H16O3
- Molecular weight: 220.2643
- IUPAC Standard InChI: InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-
- IUPAC Standard InChIKey: IEPWIPZLLIOZLU-ARJAWSKDSA-N
- CAS Registry Number: 65405-77-8
- 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: Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-; Salicylic acid, 3-hexen-1-yl ester; β,γ-cis-Hexenyl salicylate; Salicylic acid, 3-hexenyl ester, (Z)-; (3Z)-3-Hexenyl salicylate; (Z)-3-Hexenyl salicylate
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-5138 |
| NIST MS number | 232716 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1670. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | OV-101 | 1637.7 | Wang and Sun, 1987 | 26. m/0.26 mm/0.3 μm, 2. K/min; Tstart: 100. C; Tend: 240. C |
| Capillary | OV-101 | 1636.1 | Wang and Sun, 1987 | 26. m/0.26 mm/0.3 μm, 2. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | OV-101 | 1651.8 | Wang and Sun, 1987 | 26. m/0.26 mm/0.3 μm, 8. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | OV-101 | 1664.0 | Wang and Sun, 1987 | 21.5 m/0.27 mm/2. μm, 6. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | OV-101 | 1640.8 | Wang and Sun, 1987 | 21.5 m/0.27 mm/0.14 μm, 6. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | OV-101 | 1649.4 | Wang and Sun, 1987, 2 | 26.5 m/0.25 mm/0.14 μm, 70. C @ 4.08 min, 9. K/min; Tend: 240. C |
| Capillary | OV-101 | 1654.55 | Wang, Zhong, et al., 1987 | 24. m/0.26 mm/0.5 μm, 6. K/min; Tstart: 80. C; Tend: 240. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1643.7 | Yin and Sun, 1990 | 12. m/0.2 mm/0.33 μm, 40. C @ 0.395 min, 16. K/min |
| Capillary | HP-1 | 1629.1 | Yin and Sun, 1990 | 12. m/0.2 mm/0.33 μm, 40. C @ 0.4 min, 4. K/min |
| Capillary | HP-1 | 1644.3 | Yin and Sun, 1990 | 12. m/0.2 mm/0.33 μm, 40. C @ 0.801 min, 8. K/min |
| Capillary | HP-1 | 1643.7 | Yin and Sun, 1990 | 25. m/0.32 mm/0.52 μm, 40. C @ 0.8 min, 8. K/min |
| Capillary | HP-1 | 1647.8 | Yin and Sun, 1990 | 50. m/0.2 mm/0.11 μm, 40. C @ 3.194 min, 6. K/min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1654. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax 10 | 2274. | Castioni and Kapetanidis, 1996 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min) |
| Capillary | Supelcowax 10 | 2285. | Castioni and Kapetanidis, 1996 | 60. m/0.25 mm/0.25 μm, Helium; Program: not specified |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Wang and Sun, 1987
Wang, T.; Sun, Y.,
On the influence of the solute sample size on temperature-programmed retention indices,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1987, 10, 11, 603-606, https://doi.org/10.1002/jhrc.1240101105
. [all data]
Wang and Sun, 1987, 2
Wang, T.; Sun, Y.,
Reproducibility of Temperature-Programmed Retention Indices on Several OV-101 Columns,
J. Chromatogr., 1987, 407, 79-86, https://doi.org/10.1016/S0021-9673(01)92606-8
. [all data]
Wang, Zhong, et al., 1987
Wang, T.; Zhong, B.; Chen, M.; Sun, Y.,
Definitions and Methods of Calculation of the Temperature-Programmed Retention Index, ITP. III. A Simplified Calculation Method Based on the Extended Kovats Definition,
J. Chromatogr., 1987, 390, 2, 275-283, https://doi.org/10.1016/S0021-9673(01)94381-X
. [all data]
Yin and Sun, 1990
Yin, H.F.; Sun, Y.L.,
The achievement of reproducible temperature programmed retention indices in gas chromatography when using different columns and detectors,
Chromatographia, 1990, 29, 1/2, 39-43, https://doi.org/10.1007/BF02261137
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Castioni and Kapetanidis, 1996
Castioni, P.; Kapetanidis, I.,
Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS,
Scientia Pharmaceutica, 1996, 64, 83-91. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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