Propanoic acid, 2-methyl-, 3-methylbutyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
- IUPAC Standard InChIKey: VFTGLSWXJMRZNB-UHFFFAOYSA-N
- CAS Registry Number: 2050-01-3
- 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: Isobutyric acid, isopentyl ester; iso-Amyl iso-butyrate; 3-Methylbutyl 2-methylpropanoate; 3-Methylbutyl isobutyrate; Isoamyl isobutanoate; Isopentyl isobutanoate; Isoamyl 2-methylpropanoate; Isopentyl alcohol, isobutyrate; 3-Methyl-1-butyl isobutyrate; Isopentyl isobutyrate; Isopentyl 2-methylpropanoate
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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 | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 MS | SLB-5 MS | SLB-5 MS | SE-30 | HP-5 |
| Column length (m) | 30. | 30. | 30. | ||
| Carrier gas | Helium | Helium | Helium | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Program | 40 0C (10 min) 3 0C/min -> 200 0C 2 0C/min -> 220 0C | 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min) | not specified | not specified | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) |
| I | 1014. | 1014. | 1007. | 994. | 1011. |
| Reference | Nance and Setzer, 2011 | Costa, De Fina, et al., 2008 | Costa, De Fina, et al., 2008 | Liu, Liang, et al., 2007 | Splivallo, Bossi, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | SE-52 | SE-30 | CP Sil 5 CB |
| Column length (m) | 30. | 50. | |
| Carrier gas | He | ||
| Substrate | |||
| Column diameter (mm) | 0.32 | 0.32 | |
| Phase thickness (μm) | 0.15 | 1.2 | |
| Program | 45C => 1C/min => 100C => 5C/min => 250C (10min) | not specified | 36C => 20C/min => 120C(20min) => 2C/min => 250C(30min) |
| I | 1019. | 997. | 992. |
| Reference | Tognolini, Barocelli, et al., 2006 | Vinogradov, 2004 | Lermusieau, Bulens, et al., 2001 |
| Comment | 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.
Nance and Setzer, 2011
Nance, M.R.; Setzer, W.N.,
Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing,
J. of Brewing and Distilling, 2011, 2, 2, 16-22. [all data]
Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L.,
An investigation on the volatile composition of some Artemisia species from Iran,
Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919
. [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]
Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
Phytochemistry, 2007, 68, 20, 2584-2598, https://doi.org/10.1016/j.phytochem.2007.03.030
. [all data]
Tognolini, Barocelli, et al., 2006
Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M.,
Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity,
Life Sciences, 2006, 78, 13, 1419-1432, https://doi.org/10.1016/j.lfs.2005.07.020
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Lermusieau, Bulens, et al., 2001
Lermusieau, G.; Bulens, M.; Collin, S.,
Use of GC-olfactometry to identify the hop aromatic compounds in beer,
J. Agric. Food Chem., 2001, 49, 8, 3867-3874, https://doi.org/10.1021/jf0101509
. [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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