Isopentyl hexanoate
- Formula: C11H22O2
- Molecular weight: 186.2912
- IUPAC Standard InChI: InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
- IUPAC Standard InChIKey: XVSZRAWFCDHCBP-UHFFFAOYSA-N
- CAS Registry Number: 2198-61-0
- 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. - Other names: Isoamyl caproate; Hexanoic acid, 3-methylbutyl ester; Hexanoic acid, isopentyl ester; Isoamyl hexanoate; Isopentyl-n-hexanoate; iso-Amyl n-hexanoate; 3-Methylbutyl hexanoate; Caproic acid isopentyl ester; Isopentyl caproate; Isopentyl esanoate
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Van Den Dool and Kratz 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 | HP-5MS | VF-5MS | VF-5MS | DB-5 |
| Column length (m) | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He |
| Substrate | ||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 |
| Program | 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C | 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
| I | 1250.9 | 1242. | 1242. | 1254. |
| Reference | Andriamaharavo, 2014 | Carasek and Pawliszyn, 2006 | Carasek and Pawliszyn, 2006 | Beaulieu and Grimm, 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J.,
Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber,
J. Agric. Food Chem., 2006, 54, 23, 8688-8696, https://doi.org/10.1021/jf0613942
. [all data]
Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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