Octanoic acid, 3-methylbutyl ester
- Formula: C13H26O2
- Molecular weight: 214.3443
- IUPAC Standard InChI: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
- IUPAC Standard InChIKey: XKWSWANXMRXDES-UHFFFAOYSA-N
- CAS Registry Number: 2035-99-6
- 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: Octanoic acid, isopentyl ester; Isoamyl caprylate; Isoamyl octanoate; n-Caprylic acid isoamyl ester; Isopentyl octanoate; iso-Amyl n-octanoate; 3-Methylbutyl octanoate; Octanoic acid, isoamyl ester
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- Other data available:
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Normal alkane RI, 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 | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | BP-20 | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 30. | 50. | 30. | 30. | 30. |
| Carrier gas | Helium | He | N2 | N2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.22 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 60. | 40. | 40. | 50. |
| Tend (C) | 230. | 220. | 230. | 230. | 210. |
| Heat rate (K/min) | 3. | 2. | 6. | 4. | 2. |
| Initial hold (min) | 2. | 2. | 2. | 2. | |
| Final hold (min) | 5. | 20. | 15. | 5. | |
| I | 1657. | 1648. | 1652. | 1654. | 1671. |
| Reference | Zhao, Xu, et al., 2009 | Boti, Muselli, et al., 2006 | Fan and Qian, 2006 | Fan and Qian, 2005 | Ebeler, Terrien, et al., 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | Carbowax 20M | DB-Wax | DB-Wax |
| Column length (m) | 60. | 60. | 30. |
| Carrier gas | He | H2 | |
| Substrate | |||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.5 | 0.25 | |
| Tstart (C) | 40. | 60. | 70. |
| Tend (C) | 190. | 220. | 200. |
| Heat rate (K/min) | 2. | 3. | 4. |
| Initial hold (min) | 5. | 2. | |
| Final hold (min) | |||
| I | 1654. | 1645. | 1664. |
| Reference | Lopez, Ferreira, et al., 1999 | Werkhoff, Güntert, et al., 1998 | Wyllie, Brophy, et al., 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W.,
Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry,
J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x
. [all data]
Boti, Muselli, et al., 2006
Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J.,
Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and 13C-NMR,
C.R. Chim., 2006, 9, 1, 164-168, https://doi.org/10.1016/j.crci.2005.10.003
. [all data]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
Fan and Qian, 2005
Fan, W.; Qian, M.C.,
Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k
. [all data]
Ebeler, Terrien, et al., 2000
Ebeler, S.E.; Terrien, M.B.; Butzke, C.E.,
Analysis of brandy aroma by solid-phase microextraction and liquid-liquid extraction,
J. Sci. Food Agric., 2000, 80, 5, 625-630, https://doi.org/10.1002/(SICI)1097-0010(200004)80:5<625::AID-JSFA584>3.0.CO;2-5
. [all data]
Lopez, Ferreira, et al., 1999
Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F.,
Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study,
J. Sci. Food Agric., 1999, 79, 11, 1461-1467, https://doi.org/10.1002/(SICI)1097-0010(199908)79:11<1461::AID-JSFA388>3.0.CO;2-K
. [all data]
Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J.,
Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits,
J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s
. [all data]
Wyllie, Brophy, et al., 1990
Wyllie, S.G.; Brophy, J.J.; Sarafis, V.; Hobbs, M.,
Volatile Components of the Fruit of Pistacia Lentiscus,
J. Food. Sci., 1990, 55, 5, 1325-1326, https://doi.org/10.1111/j.1365-2621.1990.tb03926.x
. [all data]
Notes
Go To: Top, Normal alkane RI, 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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