1-Butanol, 2-methyl-, propanoate
- Formula: C8H16O2
- Molecular weight: 144.2114
- IUPAC Standard InChI: InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3
- IUPAC Standard InChIKey: MVJLYXCJBPXRCY-UHFFFAOYSA-N
- CAS Registry Number: 2438-20-2
- 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: 1-Butanol, 2-methyl-, propionate; 2-Methylbutyl propionate; 2-Methylbutyl propanoate
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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 | Chemical Concepts |
| NIST MS number | 162276 |
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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 961. | 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 | 961. | 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, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax | 1194. | 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 | 968.4 | 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) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1192. | Kourkoutas, Elmore, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 250. C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | SE-30 | 70. | 962. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-1 | 955. | 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 | DB-1 | 954. | Audino, Alzogaray, et al., 2007 | He, 50. C @ 2. min, 6. K/min, 220. C @ 20. min; Column length: 30. m; Phase thickness: 0.25 μm |
| Capillary | HP-5 | 975.6 | 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 | 955. | Mierendorff, Stahl-Biskup, et al., 2003 | 30. m/0.25 mm/0.25 μm, N2, 3. K/min; Tstart: 45. C; Tend: 230. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BPX-5 | 950. | Ortiz, Echeverra, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) |
Normal alkane RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 1189. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1173. | Audino, Alzogaray, et al., 2007 | He, 50. C @ 2. min, 6. K/min, 220. C @ 20. min; Column length: 30. m; Phase thickness: 0.32 μm |
| Capillary | Innowax | 1197. | 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 | Supelcowax-10 | 1197. | Girard and Lau, 1995 | 90. m/0.25 mm/0.25 μm, He, 35. C @ 20. min, 2. K/min, 220. C @ 30. min |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | FFAP | 1180. | Ortiz, Echeverra, et al., 2009 | 50. m/0.20 mm/0.33 μm, Helium; Program: 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) |
| Capillary | FFAP | 1199. | Lara, Echeverría, et al., 2007 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) |
| Capillary | FFAP | 1199. | Lopez, Villatoro, et al., 2007 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) |
| Capillary | FFAP | 1199. | Echeverría, Correa, et al., 2004 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) |
| Capillary | HP-FFAP | 1199. | Echeverria, Fuentes, et al., 2003 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) |
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.
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]
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]
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]
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]
Ortiz, Echeverra, et al., 2009
Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I.,
Calcium dips enhance volatile emission of cold-stored Fuji Kiki-8 apples,
J. Agric. Food Chem., 2009, 57, 11, 4931-4938, https://doi.org/10.1021/jf9003576
. [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]
Girard and Lau, 1995
Girard, B.; Lau, O.L.,
Effect of maturity and storage on quality and volatile production of 'Jonagold' apples,
Food Res. Int., 1995, 28, 5, 465-471, https://doi.org/10.1016/0963-9969(96)81393-7
. [all data]
Lara, Echeverría, et al., 2007
Lara, I.; Echeverría, G.; Graell, J.; López, M.L.,
Volatile Emission after Controlled Atmosphere Storage of Mondial Gala Apples (Malus domestica): Relationship to Some Involved Enzyme Activities,
J. Agric. Food Chem., 2007, 55, 15, 6087-6095, https://doi.org/10.1021/jf070464h
. [all data]
Lopez, Villatoro, et al., 2007
Lopez, M.L.; Villatoro, C.; Fuentes, T.; Graell, J.; Lara, I.; Echeverria, G.,
Volatile compounds, quality parameters and consumer acceptance of 'Pink Lady®' apples stored in different conditions,
Postharvest Biol. Technol., 2007, 43, 1, 55-66, https://doi.org/10.1016/j.postharvbio.2006.07.009
. [all data]
Echeverría, Correa, et al., 2004
Echeverría, G.; Correa, E.; Ruiz-Altisent, M.; Graell, J.; Puy, J.; López, L.,
Characterization of Fuji apples from different harvest dates and storage conditions from measurements of volatiles by gas chromatography and electronic nose,
J. Agric. Food Chem., 2004, 52, 10, 3069-3076, https://doi.org/10.1021/jf035271i
. [all data]
Echeverria, Fuentes, et al., 2003
Echeverria, G.; Fuentes, M.T.; Graell, J.; Lopez, M.L.,
Relationships between volatile production, fruit quality and sensory evaluation of Fuji apples stored in different atmospheres by means of multivariate analysis,
J. Sci. Food Agric., 2003, 84, 1, 5-20, https://doi.org/10.1002/jsfa.1554
. [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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