Butanoic acid, 3-hexenyl ester, (Z)-
- Formula: C10H18O2
- Molecular weight: 170.2487
- 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, 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 | DB-5 | CP-Sil 8 CB | SLB-5 MS | HP-1 | HP-5 MS |
Column length (m) | 30. | 30. | 30. | 50. | 30. |
Carrier gas | Helium | Helium | Helium | He | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.2 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.33 | |
Program | not specified | Multi-rise program | not specified | 40C(2min) => 2C/min => 200C => 15C/min => 250C (30min) | 40 0C (10 min) 3 oC/min -> 200 0C 2 0C/min -> 220 0C |
I | 1184. | 1193. | 1187. | 1163. | 1189. |
Reference | Rodriques, Amorim, et al., 2013 | Di Giusto, Bessiere, et al., 2010 | Lo Presti, Sciarrone, et al., 2008 | Barra, Baldovini, et al., 2007 | Setzer, Stokes, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | SE-30 | OV-101 | DB-5 | DB-5 |
Column length (m) | 50. | 50. | 30. | 15. | |
Carrier gas | He | N2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.5 | 0.25 | 0.25 | ||
Program | 40C(1min) => 5C/min => 210C => 20C/min => 250C(8min) | not specified | not specified | 40C => 2C/min => 60C => 4C/min => 260C | 40C(5min) => 5C/min => 120C(10min) => 4C/min => 250C(4min) => 5C/min => 280C |
I | 1187. | 1170. | 1167. | 1184. | 1186. |
Reference | Himanen, Vuorinen, et al., 2005 | Vinogradov, 2004 | Yang, 2001 | Andrade, Maia, et al., 2000 | Anitescu, Doneanu, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | DB-1 | DB-1 | DB-1 | SF96+Igepal |
Column length (m) | 60. | 30. | 30. | 152. |
Carrier gas | H2 | H2 | ||
Substrate | ||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.76 |
Phase thickness (μm) | 0.25 | 0.25 | ||
Program | not specified | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 25C(1min) => 5C/min => 50C (4min) => 1.25C/min => 180C |
I | 1167. | 1166. | 1168. | 1178. |
Reference | Binder and Flath, 1989 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Flath, Altieri, et al., 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
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]
Di Giusto, Bessiere, et al., 2010
Di Giusto, B.; Bessiere, J.-M.; Gueroult, M.; Lim, L.B.L.; Marshall, D.J.; Hossaert-McKey, M.; Gaume, L.,
Flower-scent mimicry masks a deadly trap in the carnivorous plant Nepenthes raffesiana,
J. Ecology, 2010, 98, 4, 845-856, https://doi.org/10.1111/j.1365-2745.2010.01665.x
. [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]
Barra, Baldovini, et al., 2007
Barra, A.; Baldovini, N.; Loiseau, A.-M.; Albino, L.; Lesecq, C.; Cuvelier, L.L.,
Chemical analysis of French beans (Phaseolus vulgaris L.) by headspace solid phase microextraction (HS-SPME) and simultaneous distillation/extraction (SDE),
Food Chem., 2007, 101, 3, 1279-1284, https://doi.org/10.1016/j.foodchem.2005.12.027
. [all data]
Setzer, Stokes, et al., 2007
Setzer, W.N.; Stokes, S.L.; Penton, A.F.; Takaku, S.; Haber, W.A.; Hansell, E.; Caffrey, C.R.; McKerrow, J.H.,
Cruzain inhibitory activity of leaf essential oils of neotropical Lauraceae and essential oil components,
Natural Product Communications, 2007, 2, 12, 1203-1210. [all data]
Himanen, Vuorinen, et al., 2005
Himanen, S.; Vuorinen, T.; Tuovinen, T.; Holopainen, J.K.,
Effects of Cyclamen Mite (Phytonemus pallidus) and Leaf Beetle (Galerucella tenella) Damage on Volatile Emission from Strawberry (Fragaria ´ ananassa Duch.) Plants and Orientation of Predatory Mites (Neoseiulus cucumeris, N. californicus, and Euseius finlandicus),
J. Agric. Food Chem., 2005, 53, 8624-8630. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [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]
Andrade, Maia, et al., 2000
Andrade, E.H.A.; Maia, J.G.S.; Zoghbi, M.G.B.,
Aroma volatile constituents of Brazilian varieties of mango fruit,
J. Food Comp. Anal., 2000, 13, 1, 27-33, https://doi.org/10.1006/jfca.1999.0841
. [all data]
Anitescu, Doneanu, et al., 1997
Anitescu, G.; Doneanu, C.; Radulescu, V.,
Isolation of Coriander oil: comparison between steam distillation and supercritical CO2 extraction,
Flavour Fragr. J., 1997, 12, 3, 173-176, https://doi.org/10.1002/(SICI)1099-1026(199705)12:3<173::AID-FFJ630>3.0.CO;2-1
. [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]
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]
Flath, Altieri, et al., 1984
Flath, R.A.; Altieri, M.A.; Mon, T.R.,
Volatile constituents of Amaranthus retroflexus L.,
J. Agric. Food Chem., 1984, 32, 1, 92-94, https://doi.org/10.1021/jf00121a024
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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