Butanoic acid, 2-methyl-, octyl ester

Formula: C₁₃H₂₆O₂
Molecular weight: 214.3443
IUPAC Standard InChI: InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3
IUPAC Standard InChIKey: BCOJVEMHTBSAOE-UHFFFAOYSA-N
CAS Registry Number: 29811-50-5
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.
Isotopologues:
- octyl 2-methylbutanoate-d-3
Other names: n-Octyl 2-methyl butyrate; Octyl 2-methylbutanoate; n-octyl 2-methylbutanoate; Octyl 2-methylbutyrate; Butyric acid, 2-methyl-, octyl ester
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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	1436.	Asuming, Beauchamp, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 10. min, 3. K/min, 250. C @ 5. min

Kovats' RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax	1623.	Rowan, Lane, et al., 1996	30. m/0.25 mm/0.25 μm; Program: 40C (10min) => 3C/min => 100C => 5C/min => 220C

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1421.	Sonboli, Azizian, et al., 2007	60. m/0.25 mm/0.25 μm, N2, 5. K/min, 250. C @ 10. min; T_start: 60. C
Capillary	HP-5MS	1413.	Saroglou, Dorizas, et al., 2006	30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; T_end: 280. C
Capillary	HP-5MS	1438.	Vujisic L., Vuckovic I., et al., 2006	30. m/0.25 mm/0.25 μm, H2, 4.3 K/min; T_start: 50. C; T_end: 285. C
Capillary	HP-5	1434.	Javidnia, Miri, et al., 2005	He, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 60. C; T_end: 260. C
Capillary	HP-5MS	1421.	Grujic-Jovanovic, Skaltsa, et al., 2004	30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; T_end: 280. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1421.	Sonboli, Kanani, et al., 2007	60. m/0.25 mm/0.25 μm, Nitrogen, 5. K/min, 250. C @ 10. min; T_start: 60. C
Capillary	HP-5	1418.	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	1430.	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	1418.	Camciuc, Bessière, et al., 1998	50. m/0.22 mm/1. μm, He, 100. C @ 1. min, 1. K/min; T_end: 220. C
Capillary	OV-101	1422.	Sugisawa, Yang, et al., 1989	N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; T_start: 80. C; T_end: 200. C
Capillary	OV-101	1422.	Sugisawa, Yang, et al., 1989	N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; T_start: 80. C; T_end: 200. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1429.	Mendes, Trindade, et al., 2009	30. m/0.25 mm/0.25 μm, Hydrogen; Program: 45 0C 3 0C/min -> 175 0C 15 0C/min -> 300 0C (10 min)
Capillary	SE-30	1422.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1634.	Kafkas and Paydas, 2007	25. m/0.25 mm/0.40 μm, Helium, 5. K/min, 260. C @ 40. min; T_start: 60. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1615.	Vinogradov, 2004	Program: not specified

References

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Asuming, Beauchamp, et al., 2005
Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 2005, 33, 1, 17-26, https://doi.org/10.1016/j.bse.2004.06.005 . [all data]

Rowan, Lane, et al., 1996
Rowan, D.D.; Lane, H.P.; Allen, J.M.; Fielder, S.; Hunt, M.B., Biosynthesis of 2-methylbutyl, 2-methyl-2-butenyl, and 2-methylbutanoate esters in Red Delicious and Granny Smith apples using deuterium-labeled substrates, J. Agric. Food Chem., 1996, 44, 10, 3276-3285, https://doi.org/10.1021/jf9508209 . [all data]

Sonboli, Azizian, et al., 2007
Sonboli, A.; Azizian, D.; Yousefzadi, M.; Kanani, M.R.; Mehrabian, A.R., Volatile constituents and antimicrobial activity of the essential oil of Tetrataenium lasiopetalum (Apiaceae) from Iran, Flavour Fragr. J., 2007, 22, 2, 119-122, https://doi.org/10.1002/ffj.1767 . [all data]

Saroglou, Dorizas, et al., 2006
Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087 . [all data]

Vujisic L., Vuckovic I., et al., 2006
Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 2006, 21, 3, 458-461, https://doi.org/10.1002/ffj.1681 . [all data]

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]

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]

Sugisawa, Yang, et al., 1989
Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 1989, 53, 6, 1721-1723, https://doi.org/10.1271/bbb1961.53.1721 . [all data]

Mendes, Trindade, et al., 2009
Mendes, M.D.; Trindade, H.; Figueiredo, A.C.; Barroso, J.G.; Fontinha, S.S.; Pedro, L.G., Volatile and molecular characterization of two Portuguese endemic species: Angelica lignescens and Melanoselinium decipiens, Biochen. Systematics Ecol., 2009, 37, 2, 98-105, https://doi.org/10.1016/j.bse.2008.12.006 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Kafkas and Paydas, 2007
Kafkas, E.; Paydas, S., Evaluation and identification of volatile compounds of some promising strawberry genotypes using HS-SPME technique by GC-MS, World J. Agric. Sci., 2007, 3, 2, 191-195. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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