Butanoic acid, 2-methyl-, 2-methylpropyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
- IUPAC Standard InChIKey: NWZQCEQAPBRMFX-UHFFFAOYSA-N
- CAS Registry Number: 2445-67-2
- 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-, isobutyl ester; Isobutyl 2-methylbutanoate; Isobutyl 2-methylbutyrate; 2-Methyl-1-propyl 2-methylbutyrate; 2-Methylbutanoic acid 2-methyl propyl ester; 2-Methylpropyl 2-methylbutanoate; Isobutyl 2-methyIbutyrate
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Mass spectrum (electron ionization)
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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 2010 |
| NIST MS number | 372889 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | SE-30 | 100. | 985. | Chastrette, Heintz, et al., 1974 | N2, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1004. | Bouzouita, Kachouri, et al., 2003 | 30. m/0.25 mm/1. μm, He, 40. C @ 1. min, 5. K/min; Tend: 250. C |
| Capillary | DB-1 | 991. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 995. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 1177. | Chastrette, Heintz, et al., 1974 | Chromosorb WAW (60-80 mesh); Column length: 3. m |
Kovats' RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax | 1183. | 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, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1003.8 | 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-5MS | 1015. | Boulanger and Crouzet, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1180. | Kourkoutas, Elmore, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 250. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1179. | Boulanger and Crouzet, 2000 | 30. m/0.25 mm/0.25 μm, H2; Program: 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | SE-30 | 70. | 994. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 MS | 1002. | Chalchat, Figueredo, et al., 2010 | 25. m/0.30 mm/0.25 μm, Helium, 3. K/min; Tstart: 50. C; Tend: 240. C |
| Capillary | ZB-1 | 986. | Mierendorff, Stahl-Biskup, et al., 2008 | 30. m/0.25 mm/0.25 μm, Nitrogen, 3. K/min; Tstart: 45. C; Tend: 230. C |
| Capillary | HP-1 | 988. | Filippi, Lanfranchi, et al., 2006 | 50. m/0.2 mm/0.33 μm, He, 2. K/min, 250. C @ 40. min; Tstart: 60. C |
| Capillary | HP-5 | 1015. | 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 | 1009.2 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
| Capillary | ZB-1 | 986. | Mierendorff, Stahl-Biskup, et al., 2003 | 30. m/0.25 mm/0.25 μm, N2, 3. K/min; Tstart: 45. C; Tend: 230. C |
| Capillary | HP-5 | 1002. | Larsen and Frisvad, 1995 | 35. C @ 2. min, 6. K/min; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 991. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 1178. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax | 1185. | Suleimenov, Atazharova, et al., 2003 | He, 60. C @ 10. min, 4. K/min, 220. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm |
| Capillary | Carbowax 20M | 1171. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1171. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-Innowax FSC | 1185. | Kaya, Demirci, et al., 2003 | 60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Innowax FSC | 1185. | Baser, Demirei, et al., 2002 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D.,
Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention,
Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]
Bouzouita, Kachouri, et al., 2003
Bouzouita, N.; Kachouri, F.; Hamdi, M.; Chaabouni, M.M.,
Antimicrobial activity of essential oils from Tunisian aromatic plants,
Flavour Fragr. J., 2003, 18, 5, 380-383, https://doi.org/10.1002/ffj.1200
. [all data]
Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M.,
Volatile Constituents of Apricot (Prunus armeniaca),
J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031
. [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]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Boulanger and Crouzet, 2000
Boulanger, R.; Crouzet, J.,
Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds,
Flavour Fragr. J., 2000, 15, 4, 251-257, https://doi.org/10.1002/1099-1026(200007/08)15:4<251::AID-FFJ905>3.0.CO;2-2
. [all data]
Kourkoutas, Elmore, et al., 2006
Kourkoutas, D.; Elmore, J.S.; Mottram, D.S.,
Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons,
Food Chem., 2006, 97, 1, 95-102, https://doi.org/10.1016/j.foodchem.2005.03.026
. [all data]
Yabumoto, Jennings, et al., 1977
Yabumoto, K.; Jennings, W.G.; Yamaguchi, M.,
Gas chromatographic retention as identification criteria,
Anal. Biochem., 1977, 78, 1, 244-251, https://doi.org/10.1016/0003-2697(77)90029-X
. [all data]
Chalchat, Figueredo, et al., 2010
Chalchat, J.-C.; Figueredo, G.; Ozcan, M.M.; Unver, A.,
Effect of hydrodistillation and microwave distillation extraction methods on chemical composition of essential oil of pickling herb and myrtle plants,
South Western J. of Agriculture, 2010, 1, 2, 133-141. [all data]
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]
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]
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]
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]
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]
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]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Suleimenov, Atazharova, et al., 2003
Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M.,
Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora
in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385. [all data]
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]
Kaya, Demirci, et al., 2003
Kaya, A.; Demirci, B.; Baser, K.H.C.,
The essential oil of Seseli tortuosum L. growing in Turkey,
Flavour Fragr. J., 2003, 18, 2, 159-161, https://doi.org/10.1002/ffj.1162
. [all data]
Baser, Demirei, et al., 2002
Baser, K.H.C.; Demirei, B.; Özek, T.; Akalin, E.; Özhatay, N.,
Micro-distilled volatile compounds from Ferulago species growing in Western Turkey,
Pharm. Biol., 2002, 40, 6, 466-471, https://doi.org/10.1076/phbi.40.6.466.8439
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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