Butanoic acid, 3-hexenyl ester, (E)-
- Formula: C10H18O2
- Molecular weight: 170.2487
- IUPAC Standard InChI: InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5+
- IUPAC Standard InChIKey: ZCHOPXVYTWUHDS-AATRIKPKSA-N
- CAS Registry Number: 53398-84-8
- 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. - Isotopologues:
- Stereoisomers:
- Other names: trans-3-Hexenyl butyrate; 3-Hexenyl butyrate (E); (3E)-3-Hexenyl butyrate; Butanoic acid, (E)-3-hexenyl ester; (E)-3-Hexen-1-ol, butanoate; (E)-3-Hexenyl butanoate; (E)-3-Hexenyl butyrate; E-Hex-3-en-1-yl butyrate; (E)-Hex-3-enyl n-butyrate; (E)-hex-3-enyl butyrate
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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 |
|---|---|---|---|---|---|
| Capillary | SE-30 | 100. | 1169. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 120. | 1148. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 140. | 1166. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Capillary | SE-30 | 160. | 1171. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.33 mm |
| Packed | SE-30 | 150. | 1146. | 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 | SF96+Igepal | 1163. | Palma-Fleming and Kepner, 1983 | 1. K/min; Column length: 127. m; Column diameter: 0.75 mm; Tstart: 70. C; Tend: 190. C |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-351 | 100. | 1452. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
| Capillary | OV-351 | 120. | 1457. | Haken, Madden, et al., 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1467. | Palma-Fleming and Kepner, 1983 | 1. K/min; Column length: 59. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 190. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1185.9 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1466. | Sumitani, Suekane, et al., 1994 | He, 40. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1185. | Yasuda, Shigehisa, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 10. K/min, 250. C @ 5. min |
| Capillary | RTX-1 | 1166. | Lis, Boczek, et al., 2004 | 30. m/0.32 mm/0.25 μm, N2, 4. K/min; Tstart: 60. C; Tend: 300. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1454. | Yasuda, Shigehisa, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 10. K/min, 240. C @ 5. min |
| Capillary | DB-Wax | 1452. | 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 | PEG-20M | 1431. | Togari, Kobayashi, et al., 1995 | 50. m/0.25 mm/0.15 μm, He, 60. C @ 4. min, 2. K/min; Tend: 180. C |
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.
Haken, Madden, et al., 1985
Haken, J.K.; Madden, B.G.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 325, 61-73, https://doi.org/10.1016/S0021-9673(00)96008-4
. [all data]
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]
Palma-Fleming and Kepner, 1983
Palma-Fleming, H.A.; Kepner, R.E.,
Volatile components of California live oak, Quercus agrifolia,
Phytochemistry, 1983, 22, 6, 1503-1505, https://doi.org/10.1016/S0031-9422(00)84047-9
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Sumitani, Suekane, et al., 1994
Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K.,
Changes in composition of volatile compounds in high pressure treated peach,
J. Agric. Food Chem., 1994, 42, 3, 785-790, https://doi.org/10.1021/jf00039a037
. [all data]
Yasuda, Shigehisa, et al., 2008
Yasuda, T.; Shigehisa, S.; Yuasa, K.; Okutani-Akamatsu, Y.; Teramoto, N.; Watanabe, T.; Mochizuki, F.,
Sex attactant pheromone of the sorghum plant bug Stenotus rubrovittatus (Natsumura) (Heteroptera: Miridae),
Appl. Entomol. Zool., 2008, 43, 2, 219-226, https://doi.org/10.1303/aez.2008.219
. [all data]
Lis, Boczek, et al., 2004
Lis, A.; Boczek, E.; Góra, J.,
Chemical composition of the essential oils from fruits, leaves and flowers of the Amur cork tree (Phellodendron amurense Rupr.),
Flavour Fragr. J., 2004, 19, 6, 549-553, https://doi.org/10.1002/ffj.1349
. [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]
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]
Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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