(E)-Ligustilide

Formula: C₁₂H₁₄O₂
Molecular weight: 190.2384
IUPAC Standard InChI: InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8+
IUPAC Standard InChIKey: IQVQXVFMNOFTMU-DHZHZOJOSA-N
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Species with the same structure:
- (E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
Stereoisomers:
- (Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
- cis-ligustilide
Other names: trans-ligustilide; Ligustilide, (E)-
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1797.	Asuming, Beauchamp, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 10. min, 3. K/min, 250. C @ 5. min
Capillary	DB-1	1754.	Bylaite, Venskutonis, et al., 1998	60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3. K/min, 250. C @ 10. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-1	1788.	Tang, Zhang, et al., 1990	50. m/0.32 mm/1.05 μm, He, 2. K/min, 230. C @ 40. min; T_start: 40. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1749.	Cégiéla-Carlioz, Bessière, et al., 2005	25. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 3. K/min; T_end: 250. C
Capillary	DB-1	1783.	Palá-Paúl, García-Jiménez, et al., 2004	50. m/0.22 mm/0.25 μm, He, 4. K/min; T_start: 70. C; T_end: 220. C

References

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Asuming, Beauchamp, et al., 2005
Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 2005, 33, 1, 17-26, https://doi.org/10.1016/j.bse.2004.06.005 . [all data]

Bylaite, Venskutonis, et al., 1998
Bylaite, E.; Venskutonis, R.P.; Roozen, J.P., Influence of harvesting time on the composition of volatile components in different anatomical parts of lovage (Levisticum officinale Koch.), J. Agric. Food Chem., 1998, 46, 9, 3735-3740, https://doi.org/10.1021/jf9800559 . [all data]

Tang, Zhang, et al., 1990
Tang, J.; Zhang, Y.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound volatile compounds in fresh celery (Apium graveolens L.), J. Agric. Food Chem., 1990, 38, 10, 1937-1940, https://doi.org/10.1021/jf00100a013 . [all data]

Cégiéla-Carlioz, Bessière, et al., 2005
Cégiéla-Carlioz, P.; Bessière, J.-M.; David, B.; Mariotte, A.-M.; Gibbons, S.; Dijoux-Franca, M.-G., Modulation of multi-drug resistance (MDR) in Staphylococcus aureus by Osha (Ligusticum porteri L., Apiaceae) essential oil compounds, Flavour Fragr. J., 2005, 20, 6, 671-675, https://doi.org/10.1002/ffj.1584 . [all data]

Palá-Paúl, García-Jiménez, et al., 2004
Palá-Paúl, J.; García-Jiménez, R.; Pérez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J., Essential oil composition of the leaves and stems of Meum athamanticum Jacq., from Spain, J. Chromatogr. A, 2004, 1036, 2, 245-247, https://doi.org/10.1016/j.chroma.2004.02.064 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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