Hexanoic acid, TBDMS derivative

Formula: C₁₂H₂₆O₂Si
Molecular weight: 230.4191
IUPAC Standard InChI: InChI=1S/C12H26O2Si/c1-7-8-9-10-11(13)14-15(5,6)12(2,3)4/h7-10H2,1-6H3
IUPAC Standard InChIKey: SSUYOKULCCIOEK-UHFFFAOYSA-N
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Hexanoic acid, tert-butyldimethylsilyl ester; tert-Butyl(dimethyl)silyl hexanoate; Hexanoic acid, DMTBS; Hexanoic acid, TBDMS; Caproic acid, TBDMS; Caproic acid, DMTBS
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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, custom temperature program

Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1286.	Tret'yakov, 2007	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
Capillary	Methyl Silicone	1276.	Peng, Yang, et al., 1991	Program: not specified

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

View large format table.

Column type	Active phase	I	Reference	Comment
Packed	Carbowax 20M	1385.	Peng, Yang, et al., 1991	Supelcoport, 40. C @ 4. min, 8. K/min; Column length: 3.05 m; T_end: 200. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1290.	Paik, Lee, et al., 2005	30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min; T_end: 290. C
Capillary	DB-5	1291.	Kim, Kim, et al., 1990	30. m/0.25 mm/0.25 μm, 3. K/min; T_start: 60. C; T_end: 280. C
Capillary	DB-1	1283.	Kim, Hahn, et al., 1989	30. m/0.32 mm/0.25 μm, N2, 60. C @ 2. min, 4. K/min; T_end: 280. C
Capillary	DB-5	1294.	Kim, Zlatkis, et al., 1987	15. m/0.32 mm/0.25 μm, He, 60. C @ 2. min, 10. K/min; T_end: 200. C

References

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Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 1991, 586, 1, 113-129, https://doi.org/10.1016/0021-9673(91)80029-G . [all data]

Paik, Lee, et al., 2005
Paik, M.-J.; Lee, H.-J.; Kim, K.-R., Simultaneous retention index analysis of urinary amino acids and carboxylic acids for graphic recognition of abnormal state, J. Chromatogr. B, 2005, 821, 1, 94-104, https://doi.org/10.1016/j.jchromb.2005.04.011 . [all data]

Kim, Kim, et al., 1990
Kim, K.-R.; Kim, J.-H.; Park, H.-K., Trace analysis as TBDMS derivatives of organic acids in aqueous samples, J. Korean Chem. Soc., 1990, 34, 4, 352-359. [all data]

Kim, Hahn, et al., 1989
Kim, K.R.; Hahn, M.K.; Zlatkis, A.; Horning, E.C.; Middleditch, B.S., Simultaneous gas chromatography of volatile and nonvolatile carboxylic acids as tert.-butyldimethylsilyl derivatives, J. Chromatogr., 1989, 468, 289-301, https://doi.org/10.1016/S0021-9673(00)96323-4 . [all data]

Kim, Zlatkis, et al., 1987
Kim, K.; Zlatkis, A.; Horning, E.C.; Middleditch, B.S., Gas chromatography of volatile fatty acids as tert-butyldimethylsilyl esters, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1987, 10, 9, 522-523, https://doi.org/10.1002/jhrc.1240100910 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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