Pentanoic acid, 3-hydroxy-2-propyl, bis-TMS

Formula: C₁₄H₃₂O₃Si₂
Molecular weight: 304.5731
IUPAC Standard InChI: InChI=1S/C14H32O3Si2/c1-9-11-12(14(15)17-19(6,7)8)13(10-2)16-18(3,4)5/h12-13H,9-11H2,1-8H3
IUPAC Standard InChIKey: ZQFAKXFWMDHIJN-UHFFFAOYSA-N
Chemical structure:
This structure is also available as a 2d Mol file
Other names: 2-Propyl-3-hydroxypentanoic acid, diTMS; Pentanoic acid, 2-propyl-3-trimethylsilyloxy, trimethylsilyl ester; 2-propyl-3-hydroxy-pentanoic acid, TMS
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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	DB-5	1393.	Kimura, Yamamoto, et al., 1999	30. m/0.25 mm/1. μm, He, 100. C @ 4. min, 4. K/min, 290. C @ 10. min
Packed	OV-1	1392.	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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1394.	Rettenmeier, Howald, et al., 1989	60. m/0.32 mm/0.25 μm, He; Program: 40 0C "rapidly" -> 80 0C 2 0C/min -> 120 0C 4 0C/min -> 180 0C "rapidly" -> 250 0C
Packed	OV-101	1392.	Tanaka and Hine, 1982	Program: not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1402.	Isidorov, Kotowska, et al., 2005	30. m/0.25 mm/0.25 μm, He; T_start: 50. C; T_end: 300. C

References

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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]

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]

Rettenmeier, Howald, et al., 1989
Rettenmeier, A.W.; Howald, W.N.; Levy, R.H.; Witek, D.J.; Gordon, W.P.; Porubek, D.J.; Baillie, T.A., Quantitative metabolic profiling of valproic acid in humans using automated gas chromatographic/mass spectrometric techniques, Biomed. Environ. Mass Spectrom., 1989, 18, 3, 192-199, https://doi.org/10.1002/bms.1200180308 . [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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