Propanoic acid, 2-methyl-3-[(trimethylsilyl)oxy]-, trimethylsilyl ester

Formula: C₁₀H₂₄O₃Si₂
Molecular weight: 248.4668
IUPAC Standard InChI: InChI=1S/C10H24O3Si2/c1-9(8-12-14(2,3)4)10(11)13-15(5,6)7/h9H,8H2,1-7H3
IUPAC Standard InChIKey: ZLXJWFWIINAYRS-UHFFFAOYSA-N
CAS Registry Number: 55530-42-2
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Isobutyric acid, 3-trimethylsilyloxy-trimethylsilyl ester; 3-Hydroxyisobutyric acid, diTMS; Isobutyric acid, 3-hydroxy, di-TMS; 3-Hydroxyisobutanoic acid, bis-TMS; 3-Hydroxyisobutyric acid, 2O-TMS
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	1160.	Halket, Przyborowska, et al., 1999	25. m/0.15 mm/0.12 μm, 90. C @ 1. min, 10. K/min, 270. C @ 7. min
Capillary	DB-5	1164.	Kimura, Yamamoto, et al., 1999	30. m/0.25 mm/1. μm, He, 100. C @ 4. min, 4. K/min, 290. C @ 10. min
Capillary	HP-5	1150.	Antoshechkin, Golovkin, et al., 1989	25. m/0.31 mm/0.52 μm, He, 100. C @ 5. min, 5. K/min, 290. C @ 15. min
Capillary	DB-1	1164.	Hoffmann, Aramaki, et al., 1989	30. m/0.53 mm/1. μm, He, 4. K/min; T_start: 70. C; T_end: 290. C
Capillary	OV-1	1166.	Lefevere, Verhaeghe, et al., 1989	10. m/0.22 mm/0.17 μm, He, 5. K/min; T_start: 70. C; T_end: 270. C
Capillary	SE-52	1167.	Lefevere, Verhaeghe, et al., 1989	25. m/0.32 mm/0.52 μm, He, 5. K/min; T_start: 70. C; T_end: 270. C
Capillary	Ultra-2	1170.	Tuchman, Bowers, et al., 1984	25. m/0.31 mm/0.52 μm, He, 5. K/min; T_start: 50. C; T_end: 300. C
Packed	OV-1	1163.	Tanaka, Hine, et al., 1980	N2, 100-120 mesh, 70. C @ 0.5 min, 28. K/min; Column length: 1.8 m; T_end: 290. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Packed	OV-101	1163.	Tanaka and Hine, 1982	Program: not specified

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1170.	Isidorov, Kotowska, et al., 2005	30. m/0.25 mm/0.25 μm, He; T_start: 50. C; T_end: 300. C

References

Go To: Top, Gas Chromatography, Notes

Halket, Przyborowska, et al., 1999
Halket, J.N.; Przyborowska, A.; Stein, S.E.; Mallard, W.G.; Down, S.; Chalmers, R., Deconvolution gas chromatography / mass spectrometry of urinary organic acids - potential for pattern recognition and automated identification of metabolic disorders, Rapid Commun. Mass spectrom., 1999, 13, 4, 279-284, https://doi.org/10.1002/(SICI)1097-0231(19990228)13:4<279::AID-RCM478>3.0.CO;2-I . [all data]

Kimura, Yamamoto, et al., 1999
Kimura, M.; Yamamoto, T.; Yamaguchi, S., Automated metabolic profiling and interpretation of GC/MS data for organic acidemia screening: a personal computer-based system, Tohoku J. Exp. Med., 1999, 188, 4, 317-334, https://doi.org/10.1620/tjem.188.317 . [all data]

Antoshechkin, Golovkin, et al., 1989
Antoshechkin, A.G.; Golovkin, A.B.; Maximova, L.A.; Bakharev, V.A., Screening of amniotic fluid metabolites by gas chromatography-mass spectrometry, J. Chromatogr., 1989, 489, 2, 353-358, https://doi.org/10.1016/S0378-4347(00)82913-8 . [all data]

Hoffmann, Aramaki, et al., 1989
Hoffmann, G.; Aramaki, S.; Blum-Hoffmann, E.; Nyhan, W.L.; Sweetman, L., Quantitative analysis for organic acids in biological samples: batch isolation followed by gas chromatographic-mass spectrometric analysis, Clin. Chem., 1989, 35, 4, 587-595. [all data]

Lefevere, Verhaeghe, et al., 1989
Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 1989, 27, 1, 23-29, https://doi.org/10.1093/chromsci/27.1.23 . [all data]

Tuchman, Bowers, et al., 1984
Tuchman, M.; Bowers, L.D.; Fregien, K.D.; Crippin, P.J.; Krivit, W., Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column, J. Chromatogr. Sci., 1984, 22, 5, 198-202, https://doi.org/10.1093/chromsci/22.5.198 . [all data]

Tanaka, Hine, et al., 1980
Tanaka, K.; Hine, D.G.; West-Dull, A.; Lynn, T.B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 1980, 26, 13, 1839-1846. [all data]

Tanaka and Hine, 1982
Tanaka, K.; Hine, D.G., Compilation of Gas Chromatographic Retention Indices of 163 Metabolically Important Organic Acids, and Their Use in Detection of Patients with Organic Acidurias, J. Chromatogr., 1982, 239, 301-322, https://doi.org/10.1016/S0021-9673(00)81990-1 . [all data]

Isidorov, Kotowska, et al., 2005
Isidorov, V.A.; Kotowska, U.; Vinogorova, V.T., GC Identification of organic compounds based on partition coefficients of their TMS derivatives in a hexane-acetonitrile system and retention indices, Anal. Sci., 2005, 21, 12, 1483-1489, https://doi.org/10.2116/analsci.21.1483 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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