Homovanillic Acid, 2TBDMS derivative

Formula: C₂₁H₃₈O₄Si₂
Molecular weight: 410.6950
IUPAC Standard InChI: InChI=1S/C21H38O4Si2/c1-20(2,3)26(8,9)24-17-13-12-16(14-18(17)23-7)15-19(22)25-27(10,11)21(4,5)6/h12-14H,15H2,1-11H3
IUPAC Standard InChIKey: FDHILQPZGKJPBA-UHFFFAOYSA-N
CAS Registry Number: 78324-15-9
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Benzeneacetic acid, 4-[(tert-butyldimethylsilyl)oxy]-3-methoxy-, tert-butyldimethylsilyl ester; Homovanillic acid, 4-tert-butyldimethylsilyloxy-, tert-butyldimethylsilyl ester; Homovanillic acid, diTBDMS; Phenylacetic acid, 4-hydroxy-3-methoxy, bis-TBDMS; Phenylacetic acid, 4-hydroxy-3-methoxy, TBDMS; 4-Hydroxy-3-methoxyphenylacetic acid, DMTBS; Homovanillic acid, TBDMS
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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	DB-5	2246.	Ohie, Fu, et al., 2000	30. m/0.25 mm/0.25 μm, 100. C @ 1. min, 10. K/min, 300. C @ 15. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	2249.5	Tret'yakov, 2007	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	2256.	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	2246.47	Kim, Kim, et al., 1993	30. m/0.25 mm/0.241 μm, 4. K/min; T_start: 60. C; T_end: 280. C
Capillary	DB-5	2249.	Kim, Kim, et al., 1990	30. m/0.25 mm/0.25 μm, 3. K/min; T_start: 60. C; T_end: 280. C

References

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Ohie, Fu, et al., 2000
Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 2000, 746, 1, 63-73, https://doi.org/10.1016/S0378-4347(00)00105-5 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [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., 1993
Kim, K.-R.; Kim, J.-H.; Park, H.-K.; Oh, C.-H., Dual capillary column system for the qualitative gas chromatography: 2. Comparison between splitless and on-column injection modes, Bull. Korean Chem. Soc., 1993, 14, 2, 250-255. [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]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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