Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
- Formula: C14H24O
- Molecular weight: 208.3398
- IUPAC Standard InChI: InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
- IUPAC Standard InChIKey: ZSBOMYJPSRFZAL-JLHYYAGUSA-N
- CAS Registry Number: 106-29-6
- 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: Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-; Geraniol butyrate; Geranyl butyrate; Geranyl butanoate; Geranyl n-butyrate; n-Butyric acid, geranyl ester; (E)-3,7-dimethylocta-2,6-dien-1-yl butyrate; (2E)-3,7-Dimethyl-2,6-octadienyl butyrate
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- Other data available:
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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 | RTX-1 | DB-5 | DB-1 | DB-1 | HP-5MS |
| Column length (m) | 60. | 30. | 50. | 60. | 30. |
| Carrier gas | Helium | Helium | He | Nitrogen | He |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 35. | 95. | 60. | 50. |
| Tend (C) | 230. | 220. | 240. | 250. | 250. |
| Heat rate (K/min) | 2. | 3. | 4. | 5. | 2. |
| Initial hold (min) | |||||
| Final hold (min) | 30. | 40. | 10. | ||
| I | 1534. | 1549. | 1565. | 1556. | 1562. |
| Reference | Dib, Djabou, et al., 2010 | El-Massry, El-Ghorab, et al., 2009 | Pala-Paul, Brophy, et al., 2007 | Sonboli, Kanani, et al., 2007 | Farah, Afifi, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | FSOT-RSL-200 | NB-30 | HP-5 | DB-5 MS | DB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 60. |
| Carrier gas | Hydrogen | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.2 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 50. | 60. | 40. | 40. |
| Tend (C) | 280. | 250. | 220. | 200. | 280. |
| Heat rate (K/min) | 6. | 2. | 5. | 8. | 4. |
| Initial hold (min) | 5. | 10. | 3. | 4. | |
| Final hold (min) | 5. | 20. | |||
| I | 1564. | 1523. | 1566. | 1544. | 1563. |
| Reference | Jirovetz, Eller, et al., 2006 | Orav, Raal, et al., 2006 | Pintore G., Chessa M., et al., 2006 | Schirack, Drake, et al., 2006 | Kalvandi, Sefidkon, et al., 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | DB-1 | BP-1 | SPB-1 |
| Column length (m) | 30. | 50. | 50. | 30. | 30. |
| Carrier gas | Helium | Helium | N2 | N2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Tstart (C) | 60. | 60. | 80. | 60. | 50. |
| Tend (C) | 240. | 240. | 225. | 220. | 250. |
| Heat rate (K/min) | 2. | 2. | 4. | 5. | 2. |
| Initial hold (min) | |||||
| Final hold (min) | 999. | 999. | |||
| I | 1558. | 1558. | 1549. | 1534. | 1540. |
| Reference | Miyazawa, Fuhita, et al., 2004 | Miyazawa, Fujita, et al., 2004 | Palá-Paúl, Pérez-Alonso, et al., 2002 | Gupta, Mallavarapu, et al., 2001 | Vijayanand, Rao, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | BP-1 | DB-1 |
| Column length (m) | 25. | 60. |
| Carrier gas | N2 | He |
| Substrate | ||
| Column diameter (mm) | 0.50 | 0.25 |
| Phase thickness (μm) | 0.25 | |
| Tstart (C) | 60. | 50. |
| Tend (C) | 220. | 250. |
| Heat rate (K/min) | 5. | 2.5 |
| Initial hold (min) | 5. | |
| Final hold (min) | ||
| I | 1529. | 1531. |
| Reference | Rajeswara, Kaul, et al., 1996 | Stashenko, Puertas, et al., 1996 |
| Comment | 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.
Dib, Djabou, et al., 2010
Dib, M.ElA.; Djabou, N.; Desjobert, L.-M.; Allali, H.; Tabti, B.; Muselli, A.; Costa, J.,
Characterization of volatile compounds of Daucus crinitus Desf. headspace solid phase microextraction as alternative technique to hydrodistillation,
Chem, Centr. J., 2010, 4, 16, 1-15. [all data]
El-Massry, El-Ghorab, et al., 2009
El-Massry, K.F.; El-Ghorab, A.H.; Shaaban, H.A.; Shibamoto, T.,
Chemical compositions and antioxidant/antimicrobial activities of various samples prepared from Schinus terebinthifolius leaves cultivated in Egipt,
J. Agric. Food Chem., 2009, 57, 12, 5265-5270, https://doi.org/10.1021/jf900638c
. [all data]
Pala-Paul, Brophy, et al., 2007
Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C.,
Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain,
J. Chromatogr. A, 2007, 1175, 2, 289-293, https://doi.org/10.1016/j.chroma.2007.10.061
. [all data]
Sonboli, Kanani, et al., 2007
Sonboli, A.; Kanani, M.R.; Yousefzadi, M.; Mojarrad, M.,
Biological activity and composition of the essential oil of Tetrataenium nephrophyllum (Apiaceae) from Iran,
Natural Product Communications, 2007, 2, 12, 1249-1252. [all data]
Farah, Afifi, et al., 2006
Farah, A.; Afifi, A.; Fechtal, M.; Chhen, A.; Satrani, B.; Talbi, M.; Chaouch, A.,
Fractional distillation effect on the chemical composition of Moroccan myrtle (Myrtus communis L.) essential oils,
Flavour Fragr. J., 2006, 21, 2, 351-354, https://doi.org/10.1002/ffj.1651
. [all data]
Jirovetz, Eller, et al., 2006
Jirovetz, L.; Eller, G.; Buchbauer, G.; Schmidt, E.; Denkova, Z.; Stoyanova, A.S.; Nikolova R.; Geissler, M.,
Chemical composition, antimicrobial activities and odor descriptions of some essential oils with characteristic floral-rosy scent and of their principal aroma compounds,
Recent. Res. Devel. Agronomy Horticulture, 2006, 2, 1-12. [all data]
Orav, Raal, et al., 2006
Orav, A.; Raal, A.; Arak, E.; Müürisepp, M.; Kailas, T.,
Composition of the essential oil of Artemisia absinthium L. of different geographical origin,
Proc. Est. Acad. Sci. Chem., 2006, 55, 3, 155-165. [all data]
Pintore G., Chessa M., et al., 2006
Pintore G.; Chessa M.; Manconi P.; Zanetti S.; Deriu A.; Tirillini B.,
Chemical composition and antimicrobial activities of essential oil of stachys glutinosa L. from Sardinia,
Natural Product Communications, 2006, 1, 12, 1133-1136. [all data]
Schirack, Drake, et al., 2006
Schirack, A.V.; Drake, M.A.; Sander, T.H.; Sandeep, K.P.,
Characterization of aroma-active compounds in microwave blanched peanuts,
J. Food Sci., 2006, 71, 9, c513-c520, https://doi.org/10.1111/j.1750-3841.2006.00173.x
. [all data]
Kalvandi, Sefidkon, et al., 2004
Kalvandi, R.; Sefidkon, F.; Atri, M.; Mirza, M.,
Analysis of the essential oil of Thymus eriocalyx from Iran,
Flavour Fragr. J., 2004, 19, 4, 341-343, https://doi.org/10.1002/ffj.1312
. [all data]
Miyazawa, Fuhita, et al., 2004
Miyazawa, M.; Fuhita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y.,
Chemical composition of volatile oil from the roots of Periploca sepium,
J. Oleo Sci., 2004, 53, 10, 511-513, https://doi.org/10.5650/jos.53.511
. [all data]
Miyazawa, Fujita, et al., 2004
Miyazawa, M.; Fujita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y.,
Chemical composition of volatile oil from the roots of Periploca sepium,
J. Oleo Sci., 2004, 53, 11, 511-513, https://doi.org/10.5650/jos.53.511
. [all data]
Palá-Paúl, Pérez-Alonso, et al., 2002
Palá-Paúl, J.; Pérez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J.,
Analysis by gas chromatography-mass spectrometry of the volatile components of Ageratina adenophora Spreng., growing in the Canary Islands,
J. Chromatogr. A, 2002, 947, 2, 327-331, https://doi.org/10.1016/S0021-9673(02)00016-X
. [all data]
Gupta, Mallavarapu, et al., 2001
Gupta, R.; Mallavarapu, G.R.; Banerjee, S.; Kumar, S.,
Characteristics of an isomenthone-rich somaclonal mutant isolated in a geraniol-rich rose-scented geranium accession of Pelargonium graveolens,
Flavour Fragr. J., 2001, 16, 5, 319-324, https://doi.org/10.1002/ffj.1002
. [all data]
Vijayanand, Rao, et al., 2001
Vijayanand, P.; Rao, L.J.M.; Narasimham, P.,
Volatile flavour components of jamun fruit (Syzygium cumini L),
Flavour Fragr. J., 2001, 16, 1, 47-49, https://doi.org/10.1002/1099-1026(200101/02)16:1<47::AID-FFJ944>3.0.CO;2-L
. [all data]
Rajeswara, Kaul, et al., 1996
Rajeswara, B.R.; Kaul, P.N.; Bhattacharya, A.K.; Mallavarapu, G.R.; Ramesh, S.,
Yield and chemical composition of the essential oils of three Cymbopogon species suffering from iron chlorosis,
Flavour Fragr. J., 1996, 11, 5, 289-293, https://doi.org/10.1002/(SICI)1099-1026(199609)11:5<289::AID-FFJ590>3.0.CO;2-7
. [all data]
Stashenko, Puertas, et al., 1996
Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y.,
Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction,
J. Chromatogr. A, 1996, 752, 1-2, 223-232, https://doi.org/10.1016/S0021-9673(96)00480-3
. [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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