Propanoic acid, 2-methyl-, octyl ester
- Formula: C12H24O2
- Molecular weight: 200.3178
- IUPAC Standard InChI: InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
- IUPAC Standard InChIKey: PQCYCHFQWMNQRJ-UHFFFAOYSA-N
- CAS Registry Number: 109-15-9
- 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. - Other names: Isobutyric acid, octyl ester; n-Octyl isobutyrate; Caprylyl isobutyrate; ENT 24265; Octyl Isobutyrate; Octyl isobutanoate; Octyl 2-methylpropanoate
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Gas Chromatography
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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1348. | Javidnia, Miri, et al., 2005 | He, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 260. C |
| Capillary | HP-5MS | 1336. | Grujic-Jovanovic, Skaltsa, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1343.9 | 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) |
| Capillary | DB-1 | 1329. | Eri, Khoo, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: -20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1543. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-1 | 1329. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; Tstart: 60. C |
| Capillary | RTX-1 | 1329. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; Tstart: 60. C |
| Capillary | RTX-5 | 1349. | Skalicka-Wozniak, Los, et al., 2008 | 20. m/0.18 mm/0.20 μm, Helium, 50. C @ 1. min, 4. K/min; Tend: 280. C |
| Capillary | DB-1 | 1328. | Sonboli, Kanani, et al., 2007 | 60. m/0.25 mm/0.25 μm, Nitrogen, 5. K/min, 250. C @ 10. min; Tstart: 60. C |
| Capillary | HP-5 | 1311. | Pino, Sauri-Duch, et al., 2006 | 30. m/0.25 mm/0.25 μm, H2, 50. C @ 2. min, 4. K/min, 280. C @ 10. min |
| Capillary | HP-5 | 1348. | Pino, Sauri-Duch, et al., 2006 | 30. m/0.25 mm/0.25 μm, H2, 50. C @ 2. min, 4. K/min, 280. C @ 10. min |
| Capillary | OV-101 | 1332. | Camciuc, Bessière, et al., 1998 | 50. m/0.22 mm/1. μm, He, 100. C @ 1. min, 1. K/min; Tend: 220. C |
| Capillary | OV-101 | 1331. | Tkachenko and Zenkevich, 1987 | Helium, 40. C @ 0. min, 2. K/min, 200. C @ 0. min; Column length: 50. m; Column diameter: 0.25 mm |
| Capillary | OV-101 | 1335. | Tkachenko and Zenkevich, 1987 | Helium, 40. C @ 0. min, 5. K/min, 200. C @ 0. min; Column length: 50. m; Column diameter: 0.25 mm |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-1 | 1325. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium; Program: not specified |
| Capillary | RTX-1 | 1325. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SE-30 | 1332. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-Wax | 1535. | Dib, Djabou, et al., 2010 | 60. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; Tstart: 60. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax FSC | 1547. | Tabanca, Demirci, et al., 2006 | 60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C => (10min) => 1C/min => 240C |
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.
Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Jamalian, A.,
Composition of the essential oil of Salvia macrosiphon Boiss. from Iran,
Flavour Fragr. J., 2005, 20, 5, 542-543, https://doi.org/10.1002/ffj.1468
. [all data]
Grujic-Jovanovic, Skaltsa, et al., 2004
Grujic-Jovanovic, S.; Skaltsa, H.D.; Marin, P.; Sokovic, M.,
Composition and antibacterial activity of the essential oil of six Stachys species from Serbia,
Flavour Fragr. J., 2004, 19, 2, 139-144, https://doi.org/10.1002/ffj.1275
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Eri, Khoo, et al., 2000
Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G.,
Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization,
J. Agric. Food Chem., 2000, 48, 4, 1140-1149, https://doi.org/10.1021/jf9911850
. [all data]
Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M.,
Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness,
J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393
. [all data]
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]
Skalicka-Wozniak, Los, et al., 2008
Skalicka-Wozniak, K.; Los, R.; Glowniak, K.; Malm, A.,
Variation of the volatile content of the fruits of Peucedanum alsaticum L.,
Acta Chromatographica, 2008, 20, 1, 119-133, https://doi.org/10.1556/AChrom.20.2008.1.10
. [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]
Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R.,
Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages,
Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040
. [all data]
Camciuc, Bessière, et al., 1998
Camciuc, M.; Bessière, J.M.; Vilarem, G.; Gaset, A.,
Volatile components in okra seed coat,
Phytochemistry, 1998, 48, 2, 311-315, https://doi.org/10.1016/S0031-9422(97)01127-8
. [all data]
Tkachenko and Zenkevich, 1987
Tkachenko, K.G.; Zenkevich, I.G.,
Composition of Essential Oils from Fruits of Some Species Heracleum L.,
Rastitel'nye Resursy (Rus.), 1987, 1, 87-91. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Tabanca, Demirci, et al., 2006
Tabanca, N.; Demirci, B.; Can Baser, K.H.; Aytac, Z.; Ekici, M.; Khan, S.I.; Jacob, M.R.; Wedge, D.E.,
Chemical Composition and Antifungal Activity of Salvia macrochlamys and Salvia recognita Essential Oils,
J. Agric. Food Chem., 2006, 54, 18, 6593-6597, https://doi.org/10.1021/jf0608773
. [all data]
Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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