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:
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Van Den Dool and Kratz 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 |
|---|---|---|---|
| Active phase | HP-5 | HP-5 | CP Sil 5 CB |
| Column length (m) | 30. | 30. | 25. |
| Carrier gas | N2 | N2 | |
| Substrate | |||
| Column diameter (mm) | 0.25 | 0.25 | 0.22 |
| Phase thickness (μm) | 0.25 | 0.25 | |
| Tstart (C) | 60. | 60. | 70. |
| Tend (C) | 220. | 220. | 205. |
| Heat rate (K/min) | 5. | 5. | 4. |
| Initial hold (min) | 10. | 10. | |
| Final hold (min) | |||
| I | 1245. | 1245. | 1222. |
| Reference | Flamini, Tebano, et al., 2006 | Ertugrul, Dural, et al., 2003 | Hendriks and Bruins, 1983 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Flamini, Tebano, et al., 2006
Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A.,
A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey,
Pl. Syst. Evol., 2006, 261, 1-4, 217-228, https://doi.org/10.1007/s00606-006-0448-3
. [all data]
Ertugrul, Dural, et al., 2003
Ertugrul, K.; Dural, H.; Tugay, O.; Flamini, G.; Cioni, P.L.; Morelli, I.,
Essential oils from flowers of Centaurea kotschyi var. kotschyi and C. kotschyi var. decumbens from Turkey,
Flavour Fragr. J., 2003, 18, 2, 95-97, https://doi.org/10.1002/ffj.1168
. [all data]
Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P.,
A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices,
Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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