Butanoic acid, 2-methyl-, hexyl ester
- Formula: C11H22O2
- Molecular weight: 186.2912
- IUPAC Standard InChIKey: YUECNVSODFDKOQ-UHFFFAOYSA-N
- CAS Registry Number: 10032-15-2
- 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:
- Other names: Butyric acid, 2-methyl-, hexyl ester; Hexyl 2-methylbutyrate; 2-Methylbutanoic acid, n-hexyl ester; n-Hexyl 2-methyl butyrate; n-Hexyl 2-methylbutanoate; Hexyl 2-methylbutanoate
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- Other data available:
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Normal alkane RI, non-polar column, temperature ramp
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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | VF-5 MS | HP-5 | HP-5 MS | VF-5 | DB-5 |
Column length (m) | 60. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Hydrogen | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 70. | 60. | 60. | 45. |
Tend (C) | 250. | 290. | 250. | 300. | 250. |
Heat rate (K/min) | 4. | 5. | 2. | 10. | 3. |
Initial hold (min) | 2. | 8. | 2. | 3. | |
Final hold (min) | 15. | 10. | 5. | ||
I | 1195. | 1238. | 1283. | 1240. | 1239. |
Reference | Srisajjalerwaja, Apichartsrangkoon, et al., 2012 | Radulovic, Dordevic, et al., 2010 | Farhat, Ginies, et al., 2009 | Li and Zhao, 2009 | Porto, Decorti, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | HP-5 MS | HP-5 MS | RTX-5 | DB-1 |
Column length (m) | 30. | 30. | 30. | 20. | 60. |
Carrier gas | Helium | Helium | Helium | Helium | Nitrogen |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.18 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.20 | 0.25 |
Tstart (C) | 40. | 50. | 50. | 50. | 60. |
Tend (C) | 250. | 230. | 240. | 280. | 250. |
Heat rate (K/min) | 4. | 4. | 3. | 4. | 5. |
Initial hold (min) | 2. | 4. | 1. | ||
Final hold (min) | 5. | 10. | 10. | ||
I | 1236. | 1234. | 1239. | 1240. | 1221. |
Reference | Raffo, Kelderer, et al., 2009 | Forero, Quijano, et al., 2008 | Sarikurkcu, Tepe, et al., 2008 | Skalicka-Wozniak, Los, et al., 2008 | Sonboli, Kanani, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | 5 % Phenyl methyl siloxane | HP-5 | RTX-5Sil | DB-5MS | DB-5MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | H2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 50. | 45. | 60. | 60. |
Tend (C) | 280. | 280. | 200. | 280. | 240. |
Heat rate (K/min) | 3. | 4. | 3. | 3. | 3. |
Initial hold (min) | 2. | 5. | |||
Final hold (min) | 30. | 10. | 30. | ||
I | 1206. | 1234. | 1235. | 1190. | 1235. |
Reference | Marongiu, Piras, et al., 2006 | Pino, Sauri-Duch, et al., 2006 | Holland, Larkov, et al., 2005 | Marongiu, Piras, et al., 2004 | Maia, Zoghbi, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | HP-5 | DB-5MS | OV-101 | OV-101 |
Column length (m) | 30. | 30. | 50. | 50. |
Carrier gas | H2 | He | He | |
Substrate | ||||
Column diameter (mm) | 0.25 | 0.25 | 0.22 | 0.28 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | |
Tstart (C) | 40. | 60. | 100. | 80. |
Tend (C) | 280. | 240. | 220. | 200. |
Heat rate (K/min) | 4. | 3. | 1. | 2. |
Initial hold (min) | 1. | |||
Final hold (min) | ||||
I | 1234. | 1237. | 1218. | 1224. |
Reference | Velickovic, Randjelovic, et al., 2002 | Zoghbi, Andrade, et al., 1999 | Camciuc, Bessière, et al., 1998 | Anker, Jurs, et al., 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Srisajjalerwaja, Apichartsrangkoon, et al., 2012
Srisajjalerwaja, S.; Apichartsrangkoon, A.; Chaikham, P.; Chakrabandhu, Y.; Pathomrungsiyounggul, P.; Leksawasdi, N.; Supraditareporn, W.; Hirun, S.,
Color, capsaicin and volatile components of baked thai green chili (Capsicum anmuum Linn. var. Jak Ka Pat),
J. Agricultural Sci., 2012, 4, 12, 75-84. [all data]
Radulovic, Dordevic, et al., 2010
Radulovic, N.S.; Dordevic, N.D.; Palic, R.M.,
Volatiles of Pleurospermum austriacum (L.) Hoffm. (Apiaceae),
J. Serbian Chem. Soc., 2010, 75, 12, 1-11, https://doi.org/10.2298/JSC100323127R
. [all data]
Farhat, Ginies, et al., 2009
Farhat, A.; Ginies, C.; Romdhane, M.; Chemat, F.,
Eco-friendly and cleaner process for isolation of essential oil usung microwave energy. Experimantal and theoretical study.,
J. Chromatogr. A., 2009, 1216, 26, 5077-5085, https://doi.org/10.1016/j.chroma.2009.04.084
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Li and Zhao, 2009
Li, L.; Zhao, J.,
Determination of the volatile composition of Rhodobryum giganteum (Schwaegr.) Par. (Bryaceae) using solid-phase microextraction and gas chromatography / mass spectrometry (GC/MS),
Molecules, 2009, 14, 6, 2195-2201, https://doi.org/10.3390/molecules14062195
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Porto, Decorti, et al., 2009
Porto, C.Da.; Decorti, D.; Kikic, I.,
Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods,
Food Chem., 2009, 112, 4, 1072-1078, https://doi.org/10.1016/j.foodchem.2008.07.015
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Raffo, Kelderer, et al., 2009
Raffo, A.; Kelderer, M.; Paoletti, F.; Zanella, A.,
Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples,
J. Agric. Food Chem., 2009, 57, 3, 915-923, https://doi.org/10.1021/jf802054y
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Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A.,
Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages,
Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913
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Sarikurkcu, Tepe, et al., 2008
Sarikurkcu, C.; Tepe, B.; Daferera, D.; Polissiou, M.; Harmandar, M.,
Studies on the anioxidant activity of the essential oil and methanol extract of Marrubium globosum subsp. globosum (lamiaceae) by three different chemical assays,
Bioresource Technol., 2008, 99, 10, 4239-4246, https://doi.org/10.1016/j.biortech.2007.08.058
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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
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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]
Marongiu, Piras, et al., 2006
Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A.,
Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction,
Natural Product Research, 2006, 20, 9, 820-826, https://doi.org/10.1080/14786410500364684
. [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
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Holland, Larkov, et al., 2005
Holland, D.; Larkov, O.; Bar-Ya'akov, I.; Bar, E.; Zax, A.; Brandeis, E.; Ravid, U.; Lewinsohn, E.,
Developmental and varietal differences in volatile ester formation and acetyl-CoA: alcohol acetyl transferase activities in apple (Malus domestica Borkh.) fruit,
J. Agric. Food Chem., 2005, 53, 18, 7198-7203, https://doi.org/10.1021/jf050519k
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Marongiu, Piras, et al., 2004
Marongiu, B.; Piras, A.; Porcedda, S.,
Comparative analysis of the oil and supercritical CO2 extract of Elettaria cardamomum (L.) maton,
J. Agric. Food Chem., 2004, 52, 20, 6278-6282, https://doi.org/10.1021/jf034819i
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Maia, Zoghbi, et al., 2002
Maia, J.G.S.; Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.; Luz, A.I.R.; da Silva, J.D.,
Essential oils composition of Eupatorium species growing wild in the Amazon,
Biochem. Syst. Ecol., 2002, 30, 11, 1071-1077, https://doi.org/10.1016/S0305-1978(02)00059-5
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Velickovic, Randjelovic, et al., 2002
Velickovic, D.T.; Randjelovic, N.V.; Ristic, M.S.; Smelcerovic, A.A.; Velickovic, A.S.,
Chemical composition and antimicrobial action of the ethanol extracts of Salvia pratensis L., Salvia glutinosa L. and Salvia aethiopis L.,
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Zoghbi, Andrade, et al., 1999
Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S.,
Volatile constituents from leaves and flowers of Alpinia speciosa K. Schum. and A. purpurata (Viell.) Schum.,
Flavour Fragr. J., 1999, 14, 6, 411-414, https://doi.org/10.1002/(SICI)1099-1026(199911/12)14:6<411::AID-FFJ854>3.0.CO;2-U
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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
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Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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