Octanoic acid, 3-methylbutyl ester


IR Spectrum

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Gas Chromatography

Go To: Top, IR Spectrum, 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

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Column type Active phase I Reference Comment
CapillarySE-541442.Janzanntti, Franco, et al., 20002. K/min; Column length: 50. m; Column diameter: 0.21 mm; Tstart: 80. C; Tend: 200. C
CapillaryCP Sil 5 CB1433.Kaul and Vats, 19985. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 280. C
CapillaryDB-11430.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C
CapillaryDB-11435.Takeoka, Buttery, et al., 199260. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySE-541452.Janzanntti, Franco, et al., 2000Column length: 50. m; Column diameter: 0.21 mm; Program: 50C (10min) => 2C/min => 75C => 3C/min => 150C => 5C/min => 200C

Kovats' RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1658.Tressl, Friese, et al., 1978He, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 70. C; Tend: 190. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5MS1450.4Andriamaharavo, 201430. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
CapillaryDB-51450.Beaulieu and Grimm, 200130. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1670.Gurbuz O., Rouseff J.M., et al., 200660. m/0.25 mm/0.25 μm, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax1673.Gurbuz O., Rouseff J.M., et al., 200630. m/0.32 mm/0.5 μm, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryZB-Wax1658.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1658.Romeo, Ziino, et al., 200760. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
CapillaryDB-Wax1651.Ferrari, Lablanquie, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51433.Scrivanti, Anton, et al., 200930. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 40. C; Tend: 230. C
CapillaryBP-11423.Boti, Muselli, et al., 200650. m/0.22 mm/0.25 μm, He, 2. K/min, 220. C @ 20. min; Tstart: 60. C
CapillaryDB-51446.Fan and Qian, 200630. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min
CapillaryDB-51446.Fan and Qian, 200630. m/0.32 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min
CapillaryDB-51445.Fan and Qian, 2006, 230. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-51444.El-Sayed, Heppelthwaite, et al., 200530. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min; Tend: 240. C
CapillaryHP-5MS1446.Tesevic, Nikicevic, et al., 200530. m/0.25 mm/0.25 μm, He, 4.3 K/min; Tstart: 60. C; Tend: 285. C
CapillaryBP-51449.Lopez, Ferreira, et al., 199950. m/0.32 mm/1. μm, He, 40. C @ 5. min, 2. K/min; Tend: 190. C

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups1450.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups1450.Robinson, Adams, et al., 2012Program: not specified
CapillaryBPX-51452.se Souza, Cardeal, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (5 min) 3 0C/min -> 210 0C 40 0C/min -> 240 0C (10 min)
CapillaryBPX-51450.se Souza, Cardeal, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryHP-51444.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; Program: 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min)
CapillaryHP-51448.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; Program: not specified
CapillarySPB-11429.Bosch-Fuste, Riu-Aumatell, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min)
CapillaryLM-51452.Janzanntti, Franco, et al., 2007Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: 50 0C (10 min) 2 oC/min -> 75 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C
CapillaryLM-51428.Janzanntti, Franco, et al., 2007Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified
CapillaryLM-51442.Janzanntti, Franco, et al., 2007Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified
CapillarySPB-11429.Riu-Aumatell, Bosch-Fuste´, et al., 200630. m/0.25 mm/0.25 μm; Program: not specified
CapillarySE-301433.Vinogradov, 2004Program: not specified
CapillaryHP-51448.Demyttenaere, Dagher, et al., 200330. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 5C/min => 180C => 10C/min => 220C(2min)
CapillaryHP-51446.Demyttenaere, Sánchez Martínez, et al., 200330. m/0.25 mm/0.25 μm, He; Program: 35C => 5C/min => 220C => 10C/min => 240C(5min)
CapillaryHP-5MS1448.Demyttenaere, Dagher, et al., 200230. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 5C/min => 220C => 10C/min => 240C(2min)
CapillaryHP-5MS1446.Demyttenaere, Sánchez Martínez, et al., 200230. m/0.25 mm/0.25 μm, He; Program: 35C => 5C/min => 160C => 10C/min => 220C (10min)

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1657.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min
CapillaryBP-201648.Boti, Muselli, et al., 200650. m/0.22 mm/0.25 μm, He, 2. K/min, 220. C @ 20. min; Tstart: 60. C
CapillaryDB-Wax1652.Fan and Qian, 2006, 230. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-Wax1654.Fan and Qian, 200530. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min
CapillaryDB-Wax1671.Ebeler, Terrien, et al., 200030. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 2. K/min; Tend: 210. C
CapillaryCarbowax 20M1654.Lopez, Ferreira, et al., 199960. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 2. K/min; Tend: 190. C
CapillaryDB-Wax1645.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-Wax1664.Wyllie, Brophy, et al., 199070. C @ 2. min, 4. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1660.Lee, Chong, et al., 2012Program: not specified
CapillaryDB-Wax1655.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1668.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1651.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1674.Li, Tao, et al., 200830. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (3 min) 4 0C/min -> 160 0C 7 0C/min -> 220 0C (8 min)
CapillaryDB-Wax1674.Yongsheng, Hua, et al., 200830. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (4 min) 3 0C/min -> 50 0C 5 0C/min -> 120 0C 7 0C/min -> 175 0C 10 0C/min -> 230 0C (8 min)
CapillarySupelcowax-101652.Bosch-Fuste, Riu-Aumatell, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min)
CapillaryDB-Wax1674.Li, Tao, et al., 200730. m/0.32 mm/0.25 μm, He; Program: 40C(3min) => 4C/min => 160C => 7C/min => 230C (8min)
CapillarySupelcowax-101649.Riu-Aumatell, Bosch-Fuste´, et al., 200630. m/0.25 mm/0.25 μm; Program: not specified
CapillaryHP-Innowax FSC1664.Kivcak, Akay, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryCarbowax 20M1648.Vinogradov, 2004Program: not specified
CapillaryPEG1663.Vas, Gal, et al., 199840. m/0.182 mm/0.30 μm, Hydrogen; Program: 35 0C (5 min) 5 0C/min -> 100 0C 3 0C/min -> 200 0C (1 min) 20 0C/min -> 240 0C (2 min)
CapillaryCarbowax 20M1640.Vernin, Lageot, et al., 1998Program: not specified

References

Go To: Top, IR Spectrum, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Janzanntti, Franco, et al., 2000
Janzanntti, N.S.; Franco, M.R.B.; Lanças, F.M., Identificação de compostos voláteis de maçãs (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas, Cienc. Tecnol. Aliment., 2000, 20, 2, 164-171, retrieved from http://www.scielo.br/scielo.php?script=sciarttextpid=S0101-20612000000200007lng=ptnrm=iso. [all data]

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Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 1992, 40, 10, 1925-1929, https://doi.org/10.1021/jf00022a040 . [all data]

Tressl, Friese, et al., 1978
Tressl, R.; Friese, L.; Fendesack, F.; Köppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 1978, 26, 6, 1422-1426, https://doi.org/10.1021/jf60220a037 . [all data]

Andriamaharavo, 2014
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Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

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Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 2006, 54, 11, 3990-3996, https://doi.org/10.1021/jf053278p . [all data]

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Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 2007, 101, 3, 1272-1278, https://doi.org/10.1016/j.foodchem.2005.12.029 . [all data]

Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d . [all data]

Scrivanti, Anton, et al., 2009
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Fan and Qian, 2006
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Fan and Qian, 2005
Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors, J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k . [all data]

Ebeler, Terrien, et al., 2000
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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]

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Wyllie, S.G.; Brophy, J.J.; Sarafis, V.; Hobbs, M., Volatile Components of the Fruit of Pistacia Lentiscus, J. Food. Sci., 1990, 55, 5, 1325-1326, https://doi.org/10.1111/j.1365-2621.1990.tb03926.x . [all data]

Lee, Chong, et al., 2012
Lee, P.-R.; Chong, I.S.-M.; Yu, B.; Curran, P.; Liu, S.-Q., Effect of precursors on volatile compounds in Papaya wine fermented by mixed yeasts, Uncorrected proof, 2012, 000-000. [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]

Li, Tao, et al., 2008
Li, H.; Tao, Y.-S.; Wang, H.; Zhang, L., Impact odorants of Chardonnay dry white wine from Changli Counti (China), Eur. Food. Res. Technol., 2008, 227, 1, 287-292, https://doi.org/10.1007/s00217-007-0722-9 . [all data]

Yongsheng, Hua, et al., 2008
Yongsheng, T.; Hua, L.; Hua, W.; Li, Z., Volatile composition of young Cabernet Savignon red wine from Changli Counti (China), J. Food Composition and Analysis, 2008, 21, 8, 689-694, https://doi.org/10.1016/j.jfca.2008.05.007 . [all data]

Li, Tao, et al., 2007
Li, H.; Tao, Y.-S.; Wang, H.; Zhang, L., Impact odorants of Chardonnay dry white wine from Changli County (China), Eur. Food Res. Technol., 2007, https://doi.org/10.1007/s00217-007-0722-9 . [all data]

Kivcak, Akay, et al., 2004
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Notes

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