Butanoic acid, 3-hexenyl ester, (Z)-
- 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-WAYWQWQTSA-N
- CAS Registry Number: 16491-36-4
- 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: Butyric acid, 3-hexenyl ester, (Z)-; cis-Butyric acid, 3-hexenyl ester; cis-3-Hexen-1-yl butyrate; cis-3-Hexenyl butyrate; cis-3-Hexenyl n-butyrate; (3Z)-3-Hexenyl butyrate; 3-Hexen-1-ol, butanoate, (Z)-; 3(Z)-Hexenyl butanoate; Butanoic acid, (Z)-3-hexenyl ester; cis-3-Hexenyl butanoate; cis-Hex-3-enyl butanoate; cis-Hex-3-enyl butyrate; Hex-3(Z)-enyl butanoate; Hexenyl butanoate (3Z); (Z)-3-Hexen-1-ol, butanoate; (Z)-3-Hexen-1-yl butanoate; (Z)-3-Hexenyl butanoate; (Z)-3-Hexenyl butyrate; (Z)-Hex-3-enyl butanoate; (Z)-Hex-3-enyl butyrate
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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 | DB-5 | HP-5 | HP-5 MS | SLB-5 MS | HP-5 MS |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | Helium | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 50. | 50. | 50. |
| Tend (C) | 240. | 240. | 230. | 250. | 250. |
| Heat rate (K/min) | 3. | 3. | 4. | 3. | 10. |
| Initial hold (min) | 4. | 2. | 2. | ||
| Final hold (min) | 10. | 10. | 5. | ||
| I | 1186. | 1185. | 1187. | 1189. | 1187. |
| Reference | Rodriques, Amorim, et al., 2013 | Bertoli, Lepnardi, et al., 2011 | Forero, Quijano, et al., 2008 | Lo Presti, Sciarrone, et al., 2008 | Yasuda, Shigehisa, et al., 2008 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | HP-5MS | RTX-1 | DB-5 | DB-5 |
| Column length (m) | 30. | 30. | 30. | 50. | 30. |
| Carrier gas | H2 | He | N2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.2 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 50. | 60. | 50. | 60. |
| Tend (C) | 280. | 240. | 300. | 220. | 240. |
| Heat rate (K/min) | 4. | 3. | 4. | 3. | 3. |
| Initial hold (min) | 2. | 3. | 2. | ||
| Final hold (min) | 10. | 10. | |||
| I | 1187. | 1212. | 1173. | 1186. | 1188. |
| Reference | Pino, Sauri-Duch, et al., 2006 | Tepe B., Sokmen M., et al., 2005 | Lis, Boczek, et al., 2004 | Juteau, Jerkovic, et al., 2003 | da Silva, Luz, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-1 | DB-5 | RSL-200 | DB-5 | HP-5 |
| Column length (m) | 50. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | H2 | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.5 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 40. | 60. | 60. |
| Tend (C) | 220. | 280. | 280. | 240. | 220. |
| Heat rate (K/min) | 2. | 3. | 6. | 3. | 5. |
| Initial hold (min) | 2. | 10. | |||
| Final hold (min) | 40. | 30. | 10. | ||
| I | 1159. | 1179. | 1178. | 1189. | 1187. |
| Reference | Valette, Fernandez, et al., 2003 | Caredda, Marongiu, et al., 2002 | Jirovetz, Smith, et al., 2002 | Maia, da Silva, et al., 2002 | Campeol, Flamini, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | OV-101 | HP-1 | DB-1 | DB-1 | OV-101 |
| Column length (m) | 50. | 25. | 30. | 30. | 50. |
| Carrier gas | N2 | H2 | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.17 | 0.25 | 0.25 | ||
| Tstart (C) | 80. | 40. | 50. | 50. | 80. |
| Tend (C) | 200. | 260. | 240. | 240. | 200. |
| Heat rate (K/min) | 2. | 3. | 5. | 5. | 2. |
| Initial hold (min) | 5. | 3. | 3. | ||
| Final hold (min) | |||||
| I | 1166. | 1176. | 1162. | 1163. | 1166. |
| Reference | Yang, 2001 | Lopes, Koketsu, et al., 1999 | Shiota, 1993 | Shiota, 1993 | Tamura, Yang, et al., 1993 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | OV-101 | DB-1 | DB-1 | DB-1 | DB-1 |
| Column length (m) | 50. | 60. | 60. | 60. | |
| Carrier gas | |||||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | |
| Phase thickness (μm) | |||||
| Tstart (C) | 80. | 50. | 50. | 50. | 50. |
| Tend (C) | 200. | 230. | 230. | 230. | 250. |
| Heat rate (K/min) | 2. | 4. | 4. | 4. | 4. |
| Initial hold (min) | 0.1 | ||||
| Final hold (min) | 10. | 10. | 10. | 5. | |
| I | 1167. | 1167. | 1167. | 1167. | 1167. |
| Reference | Tamura, Yang, et al., 1993 | Binder, Benson, et al., 1990 | Binder, Turner, et al., 1990 | Binder, Turner, et al., 1990, 2 | Binder and Flath, 1989 |
| Comment | MSDC-RI | MSDC-RI | 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.
Rodriques, Amorim, et al., 2013
Rodriques, K.A. da.F.; Amorim, L.V.; de Oliveira, J.M.G.; Dias, C.N.; Moraes, D.F.C.; Andrade, E.H. deA.; Maia, J.G.S.; Carneiro, S.M.P.; Carvalho, F.A. deA.,
Eugenia uniflora L. essential oil as a potential anti-Leishmania agent: effect on Leishmania amazonensis and possible mechanism of action,
Evidence-Based Complementary and Alternative Medicine, 2013, 2013, 1-10, https://doi.org/10.1155/2013/279726
. [all data]
Bertoli, Lepnardi, et al., 2011
Bertoli, A.; Lepnardi, M.; Krzyzanowska, J.; Oleszek, W.; Pistelli, L.,
Mentha longifolia in vitro cultures as safe source of flavouring ingradients,
Acta Biochem. Polonica, 2011, 58, 4, 581-587. [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]
Lo Presti, Sciarrone, et al., 2008
Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L.,
Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil,
Flavour Fragr. J., 2008, 23, 4, 249-257, https://doi.org/10.1002/ffj.1878
. [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]
Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R.,
Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages,
Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040
. [all data]
Tepe B., Sokmen M., et al., 2005
Tepe B.; Sokmen M.; Akpulat H.A.; Daferera D.; Polissiou M.; Sokmen A.,
Antioxidative activity of the essential oils of Thymus sipyleus subsp sipyleus var. sipyleus and Thymus sipyleus subsp sipyleus var. rosulans,
J. Food Eng., 2005, 66, 4, 447-454, https://doi.org/10.1016/j.jfoodeng.2004.04.015
. [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]
Juteau, Jerkovic, et al., 2003
Juteau, F.; Jerkovic, I.; Masotti, V.; Milos, M.; Mastelic, J.; Bessière, J.-M.; Viano, J.,
Composition and antimicrobial activity of the essential oil of Artemisia absinthium from Croatia and France,
Planta Medica, 2003, 69, 2, 158-161, https://doi.org/10.1055/s-2003-37714
. [all data]
da Silva, Luz, et al., 2003
da Silva, J.D.; Luz, A.I.R.; da Silva, M.H.L.; Andrade, E.H.A.; Soghbi, M.G.B.; Maia, J.G.S.,
Essential oils of the leaves and stems of four Psidium spp.,
Flavour Fragr. J., 2003, 18, 3, 240-243, https://doi.org/10.1002/ffj.1219
. [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]
Caredda, Marongiu, et al., 2002
Caredda, A.; Marongiu, B.; Porcedda, S.; Soro, C.,
Supercritical carbon dioxide extraction and characterization of Laurus nobilis essential oil,
J. Agric. Food Chem., 2002, 50, 6, 1492-1496, https://doi.org/10.1021/jf0108563
. [all data]
Jirovetz, Smith, et al., 2002
Jirovetz, L.; Smith, D.; Buchbauer, G.,
Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry,
J. Agric. Food Chem., 2002, 50, 16, 4643-4646, https://doi.org/10.1021/jf020129n
. [all data]
Maia, da Silva, et al., 2002
Maia, J.G.S.; da Silva, M.H.L.; Andrade, E.H.A.; Zoghbi, M.G.B.; Carreira, L.M.M.,
Essential oils from Astronium urundeuva (Allemao) Engl. and A. fraxinifolium Schott ex Spreng.,
Flavour Fragr. J., 2002, 17, 1, 72-74, https://doi.org/10.1002/ffj.1046
. [all data]
Campeol, Flamini, et al., 2001
Campeol, E.; Flamini, G.; Chericoni, S.; Catalano, S.; Cremonini, R.,
Volatile compounds from three cultivars of Olea europaea from Italy,
J. Agric. Food Chem., 2001, 49, 11, 5409-5411, https://doi.org/10.1021/jf010455n
. [all data]
Yang, 2001
Yang, R.,
Analysis of the volatile components in peel oil of Yuzu by gas chromatography/mass spectrometry,
Chin. J. Anal. Chem., 2001, 29, 3, 313-316. [all data]
Lopes, Koketsu, et al., 1999
Lopes, D.; Koketsu, M.; Carauta, J.P.P.; de Oliveira, R.R.; Kaplan, M.A.C.,
Chemical composition of Pourouma guianensis Aublet essential oils,
Flavour Fragr. J., 1999, 14, 4, 233-236, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<233::AID-FFJ813>3.0.CO;2-L
. [all data]
Shiota, 1993
Shiota, H.,
New esteric components in the volatiles of banana fruit (Musa sapientum L.),
J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046
. [all data]
Tamura, Yang, et al., 1993
Tamura, H.; Yang, R.-H.; Sugisawa, H.,
Aroma profiles of peel oils of acid citrus,
ACS Sym. Ser., 1993, 525, 121-136. [all data]
Binder, Benson, et al., 1990
Binder, R.G.; Benson, M.E.; Flath, R.A.,
Volatile Components of Safflower,
J. Agric. Food Chem., 1990, 38, 5, 1245-1248, https://doi.org/10.1021/jf00095a020
. [all data]
Binder, Turner, et al., 1990
Binder, R.G.; Turner, C.E.; Flath, R.A.,
Volatile components of purple starthistle,
J. Agric. Food Chem., 1990, 38, 4, 1053-1055, https://doi.org/10.1021/jf00094a030
. [all data]
Binder, Turner, et al., 1990, 2
Binder, R.G.; Turner, C.E.; Flath, R.A.,
Comparison of yellow starthistle volatiles from different plant parts,
J. Agric. Food Chem., 1990, 38, 3, 764-767, https://doi.org/10.1021/jf00093a038
. [all data]
Binder and Flath, 1989
Binder, R.G.; Flath, R.A.,
Volatile components of pineapple guava,
J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034
. [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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