Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
- Formula: C14H24O2
- Molecular weight: 224.3392
- IUPAC Standard InChI: InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-
- IUPAC Standard InChIKey: OGJYXQFXLSCKTP-LCYFTJDESA-N
- CAS Registry Number: 2345-24-6
- 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. - Species with the same structure:
- Other names: Neryl isobutyrate; Neryl isobutanoate; neryl 2-methylpropanoate
- Information on this page:
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Gas Chromatography
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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 | SPB-5 | 1515. | Gauvin, Lecomte, et al., 2004 | 60. m/0.32 mm/1. μm, He, 4. K/min, 200. C @ 30. min; Tstart: 60. C |
| Capillary | Methyl Silicone | 1479. | Palá-Paúl, Pérez-Alonso, et al., 2002 | 50. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 70. C; Tend: 240. C |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 150. | 1790. | ter Heide, 1968 | N2, Embacel; Column length: 2.5 m |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Wax | 1821. | Gauvin, Lecomte, et al., 2004 | 50. m/0.2 mm/0.4 μm, He, 4. K/min, 230. C @ 30. min; Tstart: 60. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-1 | 1469. | Paolini J., Costa J., et al., 2007 | 60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
| Capillary | RTX-1 | 1469. | Paolini, Muselli, et al., 2007 | 60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
| Capillary | SPB-1 | 1469. | Blagojevic, Radulovic, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min |
| Capillary | DB-5 | 1475. | Blagojevic, Radulovic, et al., 2006 | 30. m/0.2 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min |
| Capillary | RTX-1 | 1469. | Paolini, Costa, et al., 2005 | 60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
| Capillary | DB-5 | 1485. | Nogueira, Bittrich, et al., 2001 | 30. m/0.25 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | CP Sil 5 CB | 1484. | Weyerstahl, Marschall, et al., 1999 | He, 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 260. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1486.6 | 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) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-Wax | 1780. | Paolini J., Costa J., et al., 2007 | 60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
| Capillary | RTX-Wax | 1780. | Paolini, Muselli, et al., 2007 | 60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
| Capillary | RTX-Wax | 1780. | Paolini, Costa, et al., 2005 | 60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | NB-30 | 1476. | Orav, Raal, et al., 2006 | 30. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | NB-30 | 1482. | Orav, Raal, et al., 2006 | 30. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 8 CB | 1491. | Judpentienë and Mockutë, 2004 | 50. m/0.32 mm/0.25 μm, He; Program: 60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (5min) |
| Capillary | SE-30 | 1474. | Vinogradov, 2004 | Program: not specified |
| Capillary | CP Sil 5 CB | 1476. | Weyerstahl, Marschall, et al., 1997 | N2; Column length: 25. m; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | NB-20M | 1766. | Orav, Raal, et al., 2006 | 30. m/0.2 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | DB-Wax | 1769. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax FSC | 1772. | Iscan, Kirimer, et al., 2006 | 60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Carbowax 20M | 1761. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Gauvin, Lecomte, et al., 2004
Gauvin, A.; Lecomte, H.; Smadja, J.,
Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island,
Flavour Fragr. J., 2004, 19, 5, 455-460, https://doi.org/10.1002/ffj.1354
. [all data]
Palá-Paúl, Pérez-Alonso, et al., 2002
Palá-Paúl, J.; Pérez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J.,
Essential oil composition of Schizogyne glaberrima DC, a species endemic to the Canary Islands,
Flavour Fragr. J., 2002, 17, 1, 13-14, https://doi.org/10.1002/ffj.1043
. [all data]
ter Heide, 1968
ter Heide, R.,
Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography,
Z. Anal. Chem., 1968, 236, 215-227. [all data]
Paolini J., Costa J., et al., 2007
Paolini J.; Costa J.; Bernardini A.F.,
Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR,
Phytochem. Anal., 2007, 18, 3, 235-244, https://doi.org/10.1002/pca.977
. [all data]
Paolini, Muselli, et al., 2007
Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J.,
Thymol derivatives from essential oil of Doronicum corsicum L.,
Flavour Fragr. J., 2007, 22, 6, 479-487, https://doi.org/10.1002/ffj.1824
. [all data]
Blagojevic, Radulovic, et al., 2006
Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G.,
Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris,
J. Agric. Food Chem., 2006, 54, 13, 4780-4789, https://doi.org/10.1021/jf060123o
. [all data]
Paolini, Costa, et al., 2005
Paolini, J.; Costa, J.; Bernardini, A.,
Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry,
J. Chromatogr. A, 2005, 1076, 1-2, 170-178, https://doi.org/10.1016/j.chroma.2005.03.131
. [all data]
Nogueira, Bittrich, et al., 2001
Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J.,
The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae),
Phytochemistry, 2001, 56, 5, 443-452, https://doi.org/10.1016/S0031-9422(00)00213-2
. [all data]
Weyerstahl, Marschall, et al., 1999
Weyerstahl, P.; Marschall, H.; Wahlburg, H.-C.; Christiansen, C.; Rustaiyan, A.; Mirdjalili, F.,
Constituents of the essential oil of Pulicaria gnaphalodes (Vent.) Boiss. from Iran,
Flavour Fragr. J., 1999, 14, 2, 121-130, https://doi.org/10.1002/(SICI)1099-1026(199903/04)14:2<121::AID-FFJ790>3.0.CO;2-K
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]
Judpentienë and Mockutë, 2004
Judpentienë, A.; Mockutë, D.,
Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius,
Chemija, 2004, 15, 4, 64-68. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Weyerstahl, Marschall, et al., 1997
Weyerstahl, P.; Marschall, H.; Seelmann, I.; Kaul, V.K.,
Constituents of the flower essential oil of Ageratina adenophora (Spreng.) K. et R. from India,
Flavour Fragr. J., 1997, 12, 6, 387-396, https://doi.org/10.1002/(SICI)1099-1026(199711/12)12:6<387::AID-FFJ677>3.0.CO;2-F
. [all data]
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [all data]
Iscan, Kirimer, et al., 2006
Iscan, G.; Kirimer, N.; Kurkcuoglu, M.; Arabaci, T.; Kupeli, E.; Baser, K.H.C.,
Biological Activity and Composition of the Essential Oils of Achillea schischkinii Sosn. and Achillea aleppica DC. subsp. aleppica,
J. Agric. Food Chem., 2006, 54, 1, 170-173, https://doi.org/10.1021/jf051644z
. [all data]
Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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