Methyl isovalerate
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChI: InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
- IUPAC Standard InChIKey: OQAGVSWESNCJJT-UHFFFAOYSA-N
- CAS Registry Number: 556-24-1
- 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: Butanoic acid, 3-methyl-, methyl ester; Isovaleric acid, methyl ester; Methyl isopentanoate; Methyl 3-methylbutanoate; Methyl 3-methylbutyrate; 3-Methylbutanoic acid methyl ester; UN 2400
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Normal alkane RI, 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 | DB-Wax | HP-Innowax | CP-Wax 58CB | Carbowax 20M | PEG-20M |
| Column length (m) | 30. | 60. | 25. | 30. | |
| Carrier gas | Hydrogen | Nitrogen | Helium | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.20 | 0.25 | |
| Program | 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) | 50 0C (4 min) -> 40 0C 4 0C/min -> 220 0C | 40 0C (2 min) 40 0C/min -> 60 0C (1 min) 6 0C/min -> 180 0C 10 0C/min -> 240 0C (5 min) | not specified | 50C(8min) => 4C/min => 110C => 16C/min => 200C |
| I | 1014. | 1020. | 1014. | 1008. | 1025. |
| Reference | Sampaio, Garruti, et al., 2011 | Quijano and Pino, 2006 | Tokitomo, Steihaus, et al., 2005 | Vinogradov, 2004 | Garruti, Franco, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | CP-Wax 52CB | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. |
| Column length (m) | 50. | 50. |
| Carrier gas | He | Hydrogen |
| Substrate | ||
| Column diameter (mm) | 0.25 | 0.32 |
| Phase thickness (μm) | 0.2 | |
| Program | 30C (1.5min) => 3C/min => 120C => 10C/min => 220C (3.5min) | not specified |
| I | 1020. | 1013. |
| Reference | Jakobsen, Hansen, et al., 1998 | Waggott and Davies, 1984 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP.,
Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration,
J. Sci. Food Agric., 2011, 91, 10, 1801-1809, https://doi.org/10.1002/jsfa.4385
. [all data]
Quijano and Pino, 2006
Quijano, C.E.; Pino, J.A.,
Changes in volatile constituents during the ripening of cocona (Solanum sessiliflorum Dunal) fruit,
Revista CENIC Ciencias Quimicas, 2006, 37, 3, 133-136. [all data]
Tokitomo, Steihaus, et al., 2005
Tokitomo, Y.; Steihaus, M.; Buttner, A.; Schieberle, P.,
Odor-Active Constituents in Fresh Pineapple (ananas comosus [L.] Merr.) by Quamtitative and Sensory Evaluations,
Biosci. Biotechnol, Biochem,, 2005, 69, 7, 1323-1330, https://doi.org/10.1271/bbb.69.1323
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Garruti, Franco, et al., 2003
Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L.,
Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique,
J. Sci. Food Agric., 2003, 83, 14, 1455-1462, https://doi.org/10.1002/jsfa.1560
. [all data]
Jakobsen, Hansen, et al., 1998
Jakobsen, H.B.; Hansen, M.; Christensen, M.R.; Brockhoff, P.B.; Olsen, C.E.,
Aroma volatiles of blanched green peas (Pisum sativum L.),
J. Agric. Food Chem., 1998, 46, 9, 3727-3734, https://doi.org/10.1021/jf980026y
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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