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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Kovats' 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 | HP-5MS | BP-1 | BP-1 | BP-1 | Cross-Linked Methylsilicone |
| Column length (m) | 60. | 30. | 30. | 25. | 50. |
| Carrier gas | He | N2 | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.55 | 0.2 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 60. | 60. | 60. | 100. |
| Tend (C) | 250. | 245. | 245. | 220. | 280. |
| Heat rate (K/min) | 3. | 5. | 5. | 5. | 4. |
| Initial hold (min) | 1. | ||||
| Final hold (min) | 20. | 10. | 10. | 15. | |
| I | 1565. | 1531. | 1531. | 1531. | 1534. |
| Reference | Jalali-Heravi, Zekavat, et al., 2006 | Rajeswara Rao, Kaul, et al., 2005 | Rao, Kaul, et al., 2005 | Raina, Srivastava, et al., 2002 | Rajeswara Rao, Kaul, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | BP-1 | BP-1 | BP-1 | HP-1 | DB-5 |
| Column length (m) | 25. | 25. | 25. | 25. | 30. |
| Carrier gas | N2 | N2 | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.5 | 0.5 | 0.55 | 0.2 | 0.26 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 60. | 100. | 60. |
| Tend (C) | 220. | 220. | 220. | 220. | 240. |
| Heat rate (K/min) | 5. | 5. | 5. | 4. | 3. |
| Initial hold (min) | |||||
| Final hold (min) | 10. | 10. | 15. | ||
| I | 1534. | 1534. | 1532. | 1529. | 1562. |
| Reference | Rajeswara Rao, 2002 | Rao B.R.R., 2002 | Jain, Aggarwal, et al., 2001 | Rajeswara Rao, 2001 | Adams, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | BP-1 | BP-1 | BP-1 | Methyl Silicone |
| Column length (m) | 25. | 25. | 25. | 25. |
| Carrier gas | N2 | N2 | N2 | N2 |
| Substrate | ||||
| Column diameter (mm) | 0.5 | 0.50 | 0.25 | 0.5 |
| Phase thickness (μm) | 0.25 | |||
| Tstart (C) | 60. | 60. | 60. | 60. |
| Tend (C) | 220. | 220. | 220. | 220. |
| Heat rate (K/min) | 5. | 5. | 5. | 5. |
| Initial hold (min) | ||||
| Final hold (min) | 10. | 10. | ||
| I | 1534. | 1534. | 1534. | 1532. |
| Reference | Rao, Kaul, et al., 2000 | Rao, Sastry, et al., 2000 | Kulkarni, Mallavarapu, et al., 1998 | Mallavarapu, Rao, et al., 1998 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' 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.
Jalali-Heravi, Zekavat, et al., 2006
Jalali-Heravi, M.; Zekavat, B.; Sereshti, H.,
Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques,
J. Chromatogr. A, 2006, 1114, 1, 154-163, https://doi.org/10.1016/j.chroma.2006.02.034
. [all data]
Rajeswara Rao, Kaul, et al., 2005
Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S.,
Chemical profiles of primary and secondary essential oils of palmarosa (Cymbopogon martinii (Roxb.) Wats var. motia Burk.),
Ind. Crops Prod., 2005, 21, 1, 121-127, https://doi.org/10.1016/j.indcrop.2004.02.002
. [all data]
Rao, Kaul, et al., 2005
Rao, B.R.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S.,
Chemical profiles of primary and secondary essential oils of palmarosa (Cymbopogon martinii (Roxb.) Wats var. motia Burk.),
Ind. Crops Prod., 2005, 21, 1, 121-127, https://doi.org/10.1016/j.indcrop.2004.02.002
. [all data]
Raina, Srivastava, et al., 2002
Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K.,
Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India,
Flavour Fragr. J., 2002, 17, 2, 99-102, https://doi.org/10.1002/ffj.1053
. [all data]
Rajeswara Rao, Kaul, et al., 2002
Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S.,
Water soluble fractions of rose scented geranium (Pelargonium species) essential oil,
Bioresour. Technol., 2002, 84, 3, 243-246, https://doi.org/10.1016/S0960-8524(02)00057-3
. [all data]
Rajeswara Rao, 2002
Rajeswara Rao, B.R.,
Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes),
Ind. Crops Prod., 2002, 16, 2, 133-144, https://doi.org/10.1016/S0926-6690(02)00038-9
. [all data]
Rao B.R.R., 2002
Rao B.R.R.,
Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes),
Industrial Crops and Products, 2002, 16, 2, 133-144, https://doi.org/10.1016/S0926-6690(02)00038-9
. [all data]
Jain, Aggarwal, et al., 2001
Jain, N.; Aggarwal, K.K.; Syamasundar, K.V.; Srivastava, S.K.; Kumar, S.,
Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India,
Flavour Fragr. J., 2001, 16, 1, 44-46, https://doi.org/10.1002/1099-1026(200101/02)16:1<44::AID-FFJ943>3.0.CO;2-X
. [all data]
Rajeswara Rao, 2001
Rajeswara Rao, B.R.,
Biomass and essential oil yields of rainfed palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.) supplied with different levels of organic manure and fertilizer nitrogen in semi-arid tropical climate,
Ind. Crops Prod., 2001, 14, 3, 171-178, https://doi.org/10.1016/S0926-6690(01)00081-4
. [all data]
Adams, 2000
Adams, R.P.,
Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs),
Biochem. Syst. Ecol., 2000, 28, 6, 515-528, https://doi.org/10.1016/S0305-1978(99)00089-7
. [all data]
Rao, Kaul, et al., 2000
Rao, B.R.R.; Kaul, P.N.; Mallavarapu, G.R.; Ramesh, S.,
First observation of little leaf disease and its impact on the yield and composition of the essential oil of rose-scented geranium (Pelargonium sp.),
Flavour Fragr. J., 2000, 15, 3, 137-140, https://doi.org/10.1002/1099-1026(200005/06)15:3<137::AID-FFJ880>3.0.CO;2-A
. [all data]
Rao, Sastry, et al., 2000
Rao, B.R.R.; Sastry, K.P.; Saleem, S.M.; Rao, E.V.S.P.; Syamasundar, K.V.; Ramesh, S.,
Volatile flower oils of three genotypes of rose-scented geranium (Pelargonium sp.),
Flavour Fragr. J., 2000, 15, 2, 105-107, https://doi.org/10.1002/(SICI)1099-1026(200003/04)15:2<105::AID-FFJ875>3.0.CO;2-G
. [all data]
Kulkarni, Mallavarapu, et al., 1998
Kulkarni, R.N.; Mallavarapu, G.R.; Baskaran, K.; Ramesch, S.; Kumar, S.,
Composition of the essential oils of two isomenthone-rich variants of geranium (Pelargonium sp.),
Flavour Fragr. J., 1998, 13, 6, 389-392, https://doi.org/10.1002/(SICI)1099-1026(199811/12)13:6<389::AID-FFJ757>3.0.CO;2-2
. [all data]
Mallavarapu, Rao, et al., 1998
Mallavarapu, G.R.; Rao, B.R.R.; Kaul, P.N.; Ramesh, S.; Bhattacharya, A.K.,
Volatile constituents of the essential oils of the seeds and the herb of palmarosa (Cymbopogon martinii (Roxb.) Wats. var. motia Burk.),
Flavour Fragr. J., 1998, 13, 3, 167-169, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<167::AID-FFJ719>3.0.CO;2-B
. [all data]
Notes
Go To: Top, Kovats' 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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