Butanoic acid, 2-methyl-, hexyl ester
- Formula: C11H22O2
- Molecular weight: 186.2912
- IUPAC Standard InChI: InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
- 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, polar column, custom temperature program
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 | DB-Wax | DB-Wax | DB-Wax | Innowax FSC | FFAP |
| Column length (m) | 20. | 20. | 30. | 60. | 50. |
| Carrier gas | Helium | Helium | Helium | Nitrogen | He |
| Substrate | |||||
| Column diameter (mm) | 0.18 | 0.18 | 0.32 | 0.25 | 0.2 |
| Phase thickness (μm) | 0.18 | 0.18 | 0.50 | 0.25 | 0.33 |
| Program | 35 0C (1 min) 2.9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) | 35 0C (1 min) 2/9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) | 40 0C 7 0C/min -> 110 0C 15 0C/min -> 250 0C (3 min) | 60 0C (10 min) 1 0C/min -> 220 0C (10 min) 1 0C/min -> 240 0C | 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) |
| I | 1418. | 1418. | 1443. | 1438. | 1436. |
| Reference | Rowan, Hunt, et al., 2009 | Rowan, Hunt, et al., 2009, 2 | Valappil, Fan, et al., 2009 | Kaya, Benirci, et al., 2007 | Lara, Echeverría, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | FFAP | DB-Wax | HP-Innowax FSC | FFAP | Carbowax 20M |
| Column length (m) | 50. | 60. | 60. | 50. | |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.2 | |
| Phase thickness (μm) | 0.33 | 0.25 | 0.25 | 0.33 | |
| Program | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) | 35C(5min) => 2C/min => 50C => 5C/min => 200C (5min) | 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C | 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) | not specified |
| I | 1436. | 1433. | 1438. | 1436. | 1418. |
| Reference | Lopez, Villatoro, et al., 2007 | Mattheis, Fan, et al., 2005 | Demirci and Baser, 2004 | Echeverría, Correa, et al., 2004 | Vinogradov, 2004 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-FFAP | Innowax | Innowax | DB-Wax | DB-Wax |
| Column length (m) | 50. | 60. | 60. | 60. | 60. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.33 | 0.25 | 0.25 | 0.25 | 0.25 |
| Program | 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) | 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | 35C (5min) => 2C/min => 50C => 5C/min => 200C(5min) | 35C (5min) => 2C/min => 50C => 5C/min => 200C(5min) |
| I | 1436. | 1438. | 1438. | 1433. | 1433. |
| Reference | Echeverria, Fuentes, et al., 2003 | Baser, Özek, et al., 2000 | Baser, Kürkcüoglu, et al., 1998 | Mattheis, Buchanan, et al., 1992 | Mattheis, Buchanan, et al., 1992 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Rowan, Hunt, et al., 2009
Rowan, D.D.; Hunt, M.B.; Alspach, P.A.; Whitworth, C.J.; Oraguzie, N.C.,
Heriability and genetic and phenotypic correlations of apple (Malus x domestica) fruit volatiles in a genetically diverse breeding population,
J. Agric. Food Chem., 2009, 57, 17, 7944-7952, https://doi.org/10.1021/jf901359r
. [all data]
Rowan, Hunt, et al., 2009, 2
Rowan, D.D.; Hunt, M.B.; Dimouro A.; Alspach P.A.; Weskett R.; Volz, R.K.; Gardiner, S.E.; Chagne, D.,
Profiling fruit volatiles in the progeny of a Royal Gala x Granny Smith apple (Malus x domestica) cross,
J. Agr. Food Chem., 2009, 57, 17, 7953-7961, https://doi.org/10.1021/jf901678v
. [all data]
Valappil, Fan, et al., 2009
Valappil, Z.A.; Fan, X.; Zhang, H.Q.; Rouseff, R.L.,
Impact of thermal and nonthermal processing technologies on unfermented apple cider aroma vilatiles,
J. Agric. Food Chem., 2009, 57, 3, 924-929, https://doi.org/10.1021/jf803142d
. [all data]
Kaya, Benirci, et al., 2007
Kaya, A.; Benirci, B.; Baser, K.H.C.,
Micromorphology of glandular trichomes of Nepeta congesta Fisch. Mey. var. congesta (LAmiaceae) and chemical analysis of the essential oils,
South African J. Botany, 2007, 73, 1, 29-34, https://doi.org/10.1016/j.sajb.2006.05.004
. [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]
Mattheis, Fan, et al., 2005
Mattheis, J.P.; Fan, X.; Argenta, L.C.,
Interactive Responses of Gala Apple Fruit Volatile Production to Controlled Atmosphere Storage and Chemical Inhibition of Ethylene Action,
J. Agric. Food Chem., 2005, 53, 11, 4510-4516, https://doi.org/10.1021/jf050121o
. [all data]
Demirci and Baser, 2004
Demirci, F.; Baser, K.H.C.,
The volatiles of fresh-cut Osyris alba L. flowers,
Flavour Fragr. J., 2004, 19, 1, 72-73, https://doi.org/10.1002/ffj.1299
. [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]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [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]
Baser, Özek, et al., 2000
Baser, K.H.C.; Özek, T.; Demirci, B.; Duman, H.,
Composition of the essential oil of Prangos heyniae H. Duman et M. F. Watson, a new endemic from Turkey,
Flavour Fragr. J., 2000, 15, 1, 47-49, https://doi.org/10.1002/(SICI)1099-1026(200001/02)15:1<47::AID-FFJ869>3.0.CO;2-9
. [all data]
Baser, Kürkcüoglu, et al., 1998
Baser, K.H.C.; Kürkcüoglu, M.; Aytac, Z.,
Composition of the essential oil of Salvia euphratica Montbret ex Bentham var. euphratica from Turkey,
Flavour Fragr. J., 1998, 13, 1, 63-64, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<63::AID-FFJ694>3.0.CO;2-Z
. [all data]
Mattheis, Buchanan, et al., 1992
Mattheis, J.P.; Buchanan, D.A.; Fellman, J.K.,
Volatile compounds emitted by sweet cherries (Prunus avium Cv. Bing) during fruit development and ripening,
J. Agric. Food Chem., 1992, 40, 3, 471-474, https://doi.org/10.1021/jf00015a022
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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