Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester

Formula: C₁₅H₂₂O₂
Molecular weight: 234.3340
IUPAC Standard InChI: InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3
IUPAC Standard InChIKey: NZIACPHCVAFJBR-UHFFFAOYSA-N
CAS Registry Number: 69844-33-3
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Thymyl isovalerate; 5-methyl-2-(isopropyl)phenyl isovalerate
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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	RTX-1	1551.	Paolini, Muselli, et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C
Capillary	RTX-1	1551.	Paolini, Costa, et al., 2005	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. 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	HP-5MS	1574.	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	RTX-Wax	1975.	Paolini, Muselli, et al., 2007	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C
Capillary	RTX-Wax	1975.	Paolini, Costa, et al., 2005	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; T_start: 60. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	1552.	Bos, Woerdenbag, et al., 1997	25. m/0.32 mm/0.25 μm, N2, 4. K/min; T_start: 50. C; T_end: 290. C
Capillary	CP Sil 5 CB	1552.	Bos, Woerdenbag, et al., 1997	25. m/0.32 mm/0.25 μm, N2, 4. K/min; T_start: 50. C; T_end: 290. C

References

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Paolini, Muselli, et al., 2007
Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 2007, 22, 6, 479-487, https://doi.org/10.1002/ffj.1824 . [all data]

Paolini, Costa, et al., 2005
Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 2005, 1076, 1-2, 170-178, https://doi.org/10.1016/j.chroma.2005.03.131 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Bos, Woerdenbag, et al., 1997
Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Smit, H.F.; Wikström, H.V.; Scheffer, J.J.C., Composition of the essential oil from roots and rhizomes of Valeriana wallichii DC, Flavour Fragr. J., 1997, 12, 2, 123-131, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<123::AID-FFJ613>3.0.CO;2-4 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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