Hexanoic acid, 2-hexenyl ester, (E)-
- Formula: C12H22O2
- Molecular weight: 198.3019
- IUPAC Standard InChI: InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
- IUPAC Standard InChIKey: UQPLEMTXCSYMEK-VQHVLOKHSA-N
- CAS Registry Number: 53398-86-0
- Chemical structure:
This structure is also available as a 2d Mol file - Isotopologues:
- Stereoisomers:
- Other names: trans-2-Hexenyl caproate; trans-2-Hexenyl hexanoate; trans-2-Hexenyl n-hexanoate; (2E)-2-Hexenyl hexanoate; (E)-2-Hexenyl hexanoate; (E)-2-Hexenyl n-hexanoate; (E)hex-2-enyl hexanoate
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Gas Chromatography
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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | SE-30 | 150. | 1337. | Ashes and Haken, 1975 | He, Celatom silanized (62-72 mesh); Column length: 3.7 m |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 5 CB | 1368. | Kaul and Vats, 1998 | 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 280. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1379. | Khan, Verma, et al., 2006 | 30. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C (5min) => 3C/min => 245C(5min) |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 1679. | Khan, Verma, et al., 2006 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 14. min; Tstart: 60. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 5 CB | 1370. | Pino and Marbot, 2001 | 50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
| Capillary | HP-5 | 1391. | Ruther, 2000 | 30. m/0.32 mm/0.25 μm, 40. C @ 4. min, 3. K/min; Tend: 280. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | AT-Wax | 1654. | Pino and Marbot, 2001 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | DB-Wax | 1660. | Ruther, 2000 | 30. m/0.32 mm/0.25 μm, 40. C @ 4. min, 3. K/min; Tend: 230. C |
| Capillary | DB-Wax | 1667. | Fröhlich, Duque, et al., 1989 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 250. C |
| Capillary | DB-Wax | 1669. | Fröhlich, Duque, et al., 1989 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 250. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1368. | Scrivanti, Anton, et al., 2009 | 30. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 40. C; Tend: 230. C |
| Capillary | HP-5 MS | 1391. | Forero, Quijano, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1375. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1663. | Dregus and Engel, 2003 | 60. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 4. K/min, 230. C @ 25. min |
| Capillary | Carbowax 20M | 1636. | Kawakami, Ganguly, et al., 1995 | 60. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 180. C |
| Capillary | PEG-20M | 1639. | Togari, Kobayashi, et al., 1995 | 50. m/0.25 mm/0.15 μm, He, 60. C @ 4. min, 2. K/min; Tend: 180. C |
| Capillary | PEG-20M | 1640. | Togari, Kobayashi, et al., 1995 | 50. m/0.25 mm/0.15 μm, He, 60. C @ 4. min, 2. K/min; Tend: 180. C |
| Capillary | DB-Wax | 1668. | Takeoka, Flath, et al., 1988 | 60. m/0.25 mm/0.25 μm, H2, 30. C @ 2. min, 2. K/min; Tend: 180. C |
| Capillary | DB-Wax | 1668. | Takeoka, Flath, et al., 1988 | 60. m/0.25 mm/0.25 μm, H2, 30. C @ 2. min, 2. K/min; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1656. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ashes and Haken, 1975
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters,
J. Chromatogr., 1975, 111, 1, 171-187, https://doi.org/10.1016/S0021-9673(01)80159-X
. [all data]
Kaul and Vats, 1998
Kaul, V.K.; Vats, S.K.,
Essential oil composition of Bothriochloa pertusa and phyletic relationship in aromatic grasses,
Biochem. Syst. Ecol., 1998, 26, 3, 347-356, https://doi.org/10.1016/S0305-1978(97)00103-8
. [all data]
Khan, Verma, et al., 2006
Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T.,
Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India,
Flavour Fragr. J., 2006, 21, 5, 772-775, https://doi.org/10.1002/ffj.1682
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Ruther, 2000
Ruther, J.,
Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry,
J. Chromatogr. A, 2000, 890, 2, 313-319, https://doi.org/10.1016/S0021-9673(00)00618-X
. [all data]
Fröhlich, Duque, et al., 1989
Fröhlich, O.; Duque, C.; Schreier, P.,
Volatile constituents of curuba (Passiflora mollissima) fruit,
J. Agric. Food Chem., 1989, 37, 2, 421-425, https://doi.org/10.1021/jf00086a033
. [all data]
Scrivanti, Anton, et al., 2009
Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A.,
Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy,
Biochem. Systematics Ecol., 2009, 37, 3, 206-213, https://doi.org/10.1016/j.bse.2009.03.009
. [all data]
Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A.,
Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages,
Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Dregus and Engel, 2003
Dregus, M.; Engel, K.-H.,
Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks,
J. Agric. Food Chem., 2003, 51, 22, 6530-6536, https://doi.org/10.1021/jf030399l
. [all data]
Kawakami, Ganguly, et al., 1995
Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A.,
Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma,
J. Agric. Food Chem., 1995, 43, 1, 200-207, https://doi.org/10.1021/jf00049a037
. [all data]
Togari, Kobayashi, et al., 1995
Togari, N.; Kobayashi, A.; Aishima, T.,
Pattern recognition applied to gas chromatographic profiles of volatile components in three tea categories,
Food Res. Int., 1995, 28, 5, 495-502, https://doi.org/10.1016/0963-9969(95)00029-1
. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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