Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-

Formula: C₁₅H₂₆O₂
Molecular weight: 238.3657
IUPAC Standard InChI: InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3
IUPAC Standard InChIKey: MPYYVGIJHREDBO-UHFFFAOYSA-N
CAS Registry Number: 7779-73-9
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- Bornyl isovalerate
- Isobornyl isovalerate
Other names: Isobornyl 3-methylbutanoate; (1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-methylbutanoate; 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate; Bornyl 2-methylbutyrate; Isobornyl 2-methyl butyrate; exo-bornyl 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	1494.	Paolini J., Costa J., 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	1494.	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	1525.4	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	1729.	Paolini J., Costa J., 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	1729.	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	HP-5MS	1520.	Farah, Afifi, et al., 2006	30. m/0.25 mm/0.25 μm, He, 2. K/min; T_start: 50. C; T_end: 250. C

References

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Paolini J., Costa J., et al., 2007
Paolini J.; Costa J.; Bernardini A.F., Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR, Phytochem. Anal., 2007, 18, 3, 235-244, https://doi.org/10.1002/pca.977 . [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]

Farah, Afifi, et al., 2006
Farah, A.; Afifi, A.; Fechtal, M.; Chhen, A.; Satrani, B.; Talbi, M.; Chaouch, A., Fractional distillation effect on the chemical composition of Moroccan myrtle (Myrtus communis L.) essential oils, Flavour Fragr. J., 2006, 21, 2, 351-354, https://doi.org/10.1002/ffj.1651 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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