Pentanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
- Formula: C15H26O2
- Molecular weight: 238.3657
- IUPAC Standard InChI: InChI=1S/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11+
- IUPAC Standard InChIKey: CVSWGLSBJFKWMW-SDNWHVSQSA-N
- CAS Registry Number: 10402-47-8
- 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. - Stereoisomers:
- Other names: (2E)-3,7-Dimethyl-2,6-octadienyl pentanoate; Geranyl pentanoate; Geranyl valerate; (E)-3,7-Dimethylocta-2,6-dien-1-yl pentanoate
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | TNO Volatile Compounds in Food - Chemical Concepts |
| NIST MS number | 249343 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1659. | Jalali-Heravi, Zekavat, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 3. K/min, 250. C @ 20. min |
| Capillary | Cross-Linked Methylsilicone | 1630. | Rajeswara Rao, Kaul, et al., 2002 | 50. m/0.2 mm/0.25 μm, He, 4. K/min; Tstart: 100. C; Tend: 280. C |
| Capillary | BP-1 | 1629. | Jain, Aggarwal, et al., 2001 | 25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C |
| Capillary | HP-1 | 1633. | Rajeswara Rao, 2001 | 25. m/0.2 mm/0.25 μm, He, 4. K/min; Tstart: 100. C; Tend: 220. C |
| Capillary | BP-1 | 1629. | Rao, Sastry, et al., 2000 | 25. m/0.50 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1624. | Kulkarni, Mallavarapu, et al., 1998 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 220. C |
| Capillary | Methyl Silicone | 1630. | Mallavarapu, Rao, et al., 1998 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.5 mm; Tstart: 60. C; Tend: 220. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1641. | Raina, Srivastava, et al., 2003 | 25. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min) |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1983. | Kulkarni, Mallavarapu, et al., 1998 | N2, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1677. | Shellie and Marriott, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 240. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1658.9 | 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) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1584. | Safaei-Ghomi, Meshkatalsadat, et al., 2010 | 60. m/0.25 mm/0.25 μm, Nitrogen, 60. C @ 1. min, 4. K/min, 250. C @ 10. min |
| Capillary | SPB-5 | 1649. | Raal, Orav, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | NB-30 | 1642. | Orav, Raal, et al., 2006 | 30. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | SPB-1 | 1636. | Hamilton, Hall, et al., 2005 | 30. m/0.25 mm/0.2 μm, 60. C @ 2. min, 6. K/min; Tend: 250. C |
| Capillary | DB-5 | 1640. | Juteau, Jerkovic, et al., 2003 | 50. m/0.2 mm/0.25 μm, He, 50. C @ 2. min, 3. K/min, 220. C @ 10. min |
| Capillary | BP-1 | 1625. | Gupta, Mallavarapu, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-1 | 1642. | Stashenko, Puertas, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1632. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1994. | Hamilton, Hall, et al., 2005 | 30. m/0.25 mm/0.2 μm, 60. C @ 2. min, 6. K/min; Tend: 250. C |
| Capillary | Innowax | 1953. | Suleimenov, Atazharova, et al., 2003 | He, 60. C @ 10. min, 4. K/min, 220. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm |
| Capillary | DB-Wax | 1964. | Stashenko, Puertas, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1960. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, 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., 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]
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]
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]
Raina, Srivastava, et al., 2003
Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Syamasunder, K.V.; Khanuja, S.P.S.,
Essential oil composition of Cymbopogon martinii from different places in India,
Flavour Fragr. J., 2003, 18, 4, 312-315, https://doi.org/10.1002/ffj.1222
. [all data]
Shellie and Marriott, 2003
Shellie, R.A.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry,
Analyst, 2003, 128, 7, 879-883, https://doi.org/10.1039/b304371a
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Safaei-Ghomi, Meshkatalsadat, et al., 2010
Safaei-Ghomi, J.; Meshkatalsadat, M.H.; Asadi, M.,
Analysis of the essential oil of Salvia brachycalyx Boiss. by nano scale injection and antioxidative activity of methanol extract of this plant,
Digest J. Nanomaterials and Biostructures, 2010, 5, 2, 545-549. [all data]
Raal, Orav, et al., 2007
Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Müürisepp, M.,
Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia,
Proc. Est. Acad. Sci. Chem., 2007, 56, 2, 67-74. [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]
Hamilton, Hall, et al., 2005
Hamilton, J.G.C.; Hall, D.R.; Kirk, W.D.J.,
Identification of a male-produced aggregation pheromone in the western flower thrips,
J. Chem. Ecol., 2005, 31, 6, 1369-1379, https://doi.org/10.1007/s10886-005-1351-z
. [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]
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]
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]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Suleimenov, Atazharova, et al., 2003
Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M.,
Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora
in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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