Linalyl isobutyrate

Formula: C₁₄H₂₄O₂
Molecular weight: 224.3392
IUPAC Standard InChI: InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
IUPAC Standard InChIKey: JZIARAQCPRDGAC-UHFFFAOYSA-N
CAS Registry Number: 78-35-3
Chemical structure:
This structure is also available as a 2d Mol file
Other names: 1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate; Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester; Isobutyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester; Linalool isobutyrate; 1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate; 3,7-Dimethyl-1,6-octadien-3-yl isobutyrate; 3,7-Dimethyl-1,6-octadienyl isobutyrate; 1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoate; Linalyl 2-methylpropanoate; Isobutyric acid, linalyl ester; NSC 46145; Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester; Linalol isobutyrate; 1,5-dimethyl-1-vinylhex-4-enyl isobutyrate
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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

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	SE-30	150.	1362.	Tudor and Moldovan, 1999
Capillary	SE-30	100.	1361.7	Tudor, 1997	40. m/0.35 mm/0.35 μm

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	150.	1622.	ter Heide, 1968	N2, Embacel; Column length: 2.5 m

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

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Column type	Active phase	I	Reference	Comment
Capillary	SPB-1	1379.	Blagojevic, Radulovic, et al., 2006	30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min
Capillary	DB-5	1378.	Blagojevic, Radulovic, et al., 2006	30. m/0.2 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min
Capillary	DB-5	1374.	Javidnia, Miri, et al., 2002	30. m/0.25 mm/0.25 μm, He, 4. K/min; T_start: 60. C; T_end: 260. C
Capillary	DB-5	1372.	Nogueira, Bittrich, et al., 2001	30. m/0.25 mm/0.25 μm, H2, 3. K/min; T_start: 60. C; T_end: 240. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1370.	Pontes, de Olivera, et al., 2007	30. m/0.25 mm/0.25 μm, Hydrogen, 4. K/min; T_start: 50. C; T_end: 250. C
Capillary	DB-1	1356.	Khalighi-Sigaroodi, Hadijiakhoondi, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 1. min, 2.5 K/min, 265. C @ 30. min

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1374.	Pontes, de Olivera, et al., 2007	30. m/0.25 mm/0.25 μm, Hydrogen; Program: not specified
Capillary	SE-30	1366.	Vinogradov, 2004	Program: not specified

References

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Tudor and Moldovan, 1999
Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 1999, 848, 1-2, 215-227, https://doi.org/10.1016/S0021-9673(99)00412-4 . [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

ter Heide, 1968
ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 1968, 236, 215-227. [all data]

Blagojevic, Radulovic, et al., 2006
Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 2006, 54, 13, 4780-4789, https://doi.org/10.1021/jf060123o . [all data]

Javidnia, Miri, et al., 2002
Javidnia, K.; Miri, R.; Kamalinejad, M.; Nasiri, A., Composition of the essential oil of Salvia mirzayanii Rech. f. Esfand from Iran, Flavour Fragr. J., 2002, 17, 6, 465-467, https://doi.org/10.1002/ffj.1128 . [all data]

Nogueira, Bittrich, et al., 2001
Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 2001, 56, 5, 443-452, https://doi.org/10.1016/S0031-9422(00)00213-2 . [all data]

Pontes, de Olivera, et al., 2007
Pontes, W.J.T.; de Olivera, J.C.G.; da Camara, C.A.G.; Lopes, A.C.H.R.; Gondim Jr.; de Olivera, J.V.; Barros, R.; Schwartz, M.O.E., Chemical composition and acaridical activity of the leaf and fruit essential oils of Protium heptaphyllum (Aubl.) Marchand (Burseraceae), Acta Amazonica, 2007, 37, 1, 103-110, https://doi.org/10.1590/S0044-59672007000100012 . [all data]

Khalighi-Sigaroodi, Hadijiakhoondi, et al., 2005
Khalighi-Sigaroodi, F.; Hadijiakhoondi, A.; Shahverdi, A.R.; Mozaffarian, V.-A.; Shafiee, A., Chemical composition and antimicrobial activity of the essential oil of Ferulago Bernardii Tomk. and M.Pimen., DARU, 2005, 13, 3, 100-104. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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