Butanoic acid, 2-methyl-, 2-methylbutyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChIKey: PVYFCGRBIREQLL-UHFFFAOYSA-N
- CAS Registry Number: 2445-78-5
- 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:
- Other names: Butyric acid, 2-methyl-, 2-methylbutyl ester; 2-Methylbutyl 2-methylbutanoate; 2-Methylbutyl 2-methylbutyrate; dl-2-Methylbutyric acid 2-methylbutyl ester; 2-Methylbutanoic acid 2-methylbutyl ester; 2-Methyl buthyl 2-methyl butanoate
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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 | ZB-1 | DB-1 | DB-1 | HP-1 | SE-52 |
Column length (m) | 30. | 30. | 60. | 50. | 50. |
Carrier gas | Nitrogen | He | Nitrogen | He | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.33 | |
Tstart (C) | 45. | 50. | 60. | 60. | 50. |
Tend (C) | 230. | 220. | 250. | 250. | 240. |
Heat rate (K/min) | 3. | 6. | 5. | 2. | 3. |
Initial hold (min) | 2. | ||||
Final hold (min) | 20. | 10. | 40. | ||
I | 1087. | 1096. | 1088. | 1090. | 1100. |
Reference | Mierendorff, Stahl-Biskup, et al., 2008 | Audino, Alzogaray, et al., 2007 | Sonboli, Kanani, et al., 2007 | Filippi, Lanfranchi, et al., 2006 | Ozcan, Chalchat, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-5Sil | HP-5 | DB-5 | ZB-1 | RSL-200 |
Column length (m) | 30. | 60. | 50. | 30. | 30. |
Carrier gas | He | He | He | N2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.2 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 45. | 30. | 50. | 45. | 40. |
Tend (C) | 200. | 260. | 220. | 230. | 280. |
Heat rate (K/min) | 3. | 2. | 3. | 3. | 6. |
Initial hold (min) | 5. | 2. | 2. | 5. | |
Final hold (min) | 28. | 5. | |||
I | 1105. | 1104.4 | 1103. | 1087. | 1078. |
Reference | Holland, Larkov, et al., 2005 | Leffingwell and Alford, 2005 | Masotti, Juteau, et al., 2003 | Mierendorff, Stahl-Biskup, et al., 2003 | Ngassoum, Jirovetz, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | OV-101 | HP-5 | DB-1 | SE-30 |
Column length (m) | 50. | 60. | ||
Carrier gas | He | Helium | ||
Substrate | ||||
Column diameter (mm) | 0.22 | 0.32 | ||
Phase thickness (μm) | 1. | |||
Tstart (C) | 100. | 35. | 50. | 70. |
Tend (C) | 220. | 200. | 250. | 170. |
Heat rate (K/min) | 1. | 6. | 4. | 2. |
Initial hold (min) | 1. | 2. | 0.1 | |
Final hold (min) | 5. | |||
I | 1088. | 1105. | 1089. | 1096. |
Reference | Camciuc, Bessière, et al., 1998 | Larsen and Frisvad, 1995 | Binder and Flath, 1989 | Alves and Jennings, 1979 |
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.
Mierendorff, Stahl-Biskup, et al., 2008
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A.,
Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008, retrieved from http://www.chemische-analysen-hamburg.de/Publikationen?CapeChamomileOil/. [all data]
Audino, Alzogaray, et al., 2007
Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontán, A.; Gatti, P.; Martínez, A.; Camps, F.; Cork, A.; Zerba, E.,
Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds,
Journal of Vector Ecology, 2007, 32, 1, 75-82, https://doi.org/10.3376/1081-1710(2007)32[75:VCSBBO]2.0.CO;2
. [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]
Filippi, Lanfranchi, et al., 2006
Filippi, J.-J.; Lanfranchi, D.-A.; Prado, S.; Baldovini, N.; Meierhenrich, U.J.,
Composition, Enantiomeric Distribution, and Antibacterial Activity of the Essential Oil of Achillea ligustica All. from Corsica,
J. Agric. Food Chem., 2006, 54, 17, 6308-6313, https://doi.org/10.1021/jf060752y
. [all data]
Ozcan, Chalchat, et al., 2006
Ozcan, M.M.; Chalchat, J.-C.; Arslan, D.; Ates, A.; Unver, A.,
Comparative Essential Oil Composition and Antifungal Effect of Bitter Fennel (Foeniculum vulgare ssp. piperitum) Fruit Oils Obtained During Different Vegetation,
J. Medicinal Food, 2006, 9, 4, 552-561, https://doi.org/10.1089/jmf.2006.9.552
. [all data]
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
. [all data]
Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
Volatile constituents of Perique tobacco,
Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]
Masotti, Juteau, et al., 2003
Masotti, V.; Juteau, F.; Bessière, J.M.; Viano, J.,
Seasonal and phenological variations of the essential oil from the narrow endemic species Artemisia molinieri and its biological activities,
J. Agric. Food Chem., 2003, 51, 24, 7115-7121, https://doi.org/10.1021/jf034621y
. [all data]
Mierendorff, Stahl-Biskup, et al., 2003
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A.,
Composition of commercial Cape chamomile oil (Eriocephalus punctulatus),
Flavour Fragr. J., 2003, 18, 6, 510-514, https://doi.org/10.1002/ffj.1259
. [all data]
Ngassoum, Jirovetz, et al., 2001
Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G.,
SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub.,
Eur. Food Res. Technol., 2001, 213, 1, 18-21, https://doi.org/10.1007/s002170100330
. [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]
Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2
. [all data]
Binder and Flath, 1989
Binder, R.G.; Flath, R.A.,
Volatile components of pineapple guava,
J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034
. [all data]
Alves and Jennings, 1979
Alves, S.; Jennings, W.G.,
Volatile composition of certain Amazonian fruits,
Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6
. [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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