Butanoic acid, 3-methyl-, hexyl ester
- Formula: C11H22O2
- Molecular weight: 186.2912
- IUPAC Standard InChI: InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
- IUPAC Standard InChIKey: RSDDTPVXLMVLQE-UHFFFAOYSA-N
- CAS Registry Number: 10032-13-0
- 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. - Species with the same structure:
- Other names: n-Hexyl iso-valerate; Hexyl 3-methylbutanoate; Hexyl 3-methylbutyrate; Hexyl isopentanoate; Hexyl isovalerate; Isovaleric acid, hexyl ester; 3-Methylbutanoic acid hexyl ester; 3-Methylbutyric acid hexyl ester; n-Hexyl isopentanoate
- Information on this page:
- Other data available:
- Options:
Normal alkane RI, non-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 |
|---|---|---|---|---|
| Active phase | SE-54 | SE-30 | DB-1 | DB-1 |
| Column length (m) | 30. | 30. | 30. | |
| Carrier gas | H2 | H2 | ||
| Substrate | ||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | |
| Program | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min => 230C(10min) | not specified | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C |
| I | 1244. | 1204. | 1225. | 1225. |
| Reference | Lasekan, Buettner, et al., 2007 | Liu, Liang, et al., 2007 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Lasekan, Buettner, et al., 2007
Lasekan, O.; Buettner, A.; Christlbauer, M.,
Investigation of important odorants of palm wine (Elaeis guineensis),
Food Chem., 2007, 105, 1, 15-23, https://doi.org/10.1016/j.foodchem.2006.12.052
. [all data]
Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N.,
QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices,
Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038
. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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