1(3H)-Isobenzofuranone, 3-butylidene-

Formula: C₁₂H₁₂O₂
Molecular weight: 188.2225
IUPAC Standard InChI: InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
IUPAC Standard InChIKey: WMBOCUXXNSOQHM-FLIBITNWSA-N
CAS Registry Number: 551-08-6
Chemical structure:
This structure is also available as a 2d Mol file
Species with the same structure:
- Z-Butylidenephthalide
- Ligustilide
Stereoisomers:
Other names: BdPh; Butylidenephthalide; Phthalide, 3-butylidene-; 3-Butylidenephthalide; n-Butylidene phthalide
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
Options:
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Gas Chromatography

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

Normal alkane RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1673.	Cho, Abd El-Aty, et al., 2007	30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min
Capillary	HP-5	1670.	Abdelwahed, Hayder, et al., 2006	30. m/0.25 mm/0.25 μm, N2, 50. C @ 3. min, 9. K/min, 280. C @ 3. min
Capillary	HP-5	1685.	Abdelwahed, Hayder, et al., 2006	30. m/0.25 mm/0.25 μm, N2, 50. C @ 3. min, 9. K/min, 280. C @ 3. min
Capillary	HP-5MS	1673.	Kim, Abd El-Aty, et al., 2006	30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min
Capillary	HP-5MS	1677.	Kim, El-Aty, et al., 2006	30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min
Capillary	SPB-5	1678.	Doneanu and Anitescu, 1998	50. m/0.32 mm/0.25 μm, He, 3. K/min, 240. C @ 20. min; T_start: 60. C

References

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Cho, Abd El-Aty, et al., 2007
Cho, S.-K.; Abd El-Aty, A.M.; Choi, J.-H.; Kim, M.R.; Shim, J.H., Optimized conditions for the extraction of secondary volatile metabolites in Angelica roots by accelerated solvent extraction, J. Pharm. Biomed. Anal., 2007, 44, 5, 1154-1158, https://doi.org/10.1016/j.jpba.2007.03.011 . [all data]

Abdelwahed, Hayder, et al., 2006
Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 2006, 21, 1, 129-133, https://doi.org/10.1002/ffj.1542 . [all data]

Kim, Abd El-Aty, et al., 2006
Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 2006, 1116, 1-2, 259-264, https://doi.org/10.1016/j.chroma.2006.03.060 . [all data]

Kim, El-Aty, et al., 2006
Kim, M.R.; El-Aty, A.M.A.; Choi, J.-H.; Lee, K.B.; Shim, J.H., Identification of volatile components in Angelica species using supercritical-CO₂ fluid extraction and solid phase microextraction coupled to gas chromatography-mass spectrometry, Biomedical Chromatography, 2006, 20, 11, 1267-1273, https://doi.org/10.1002/bmc.696 . [all data]

Doneanu and Anitescu, 1998
Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 1998, 12, 1, 59-67, https://doi.org/10.1016/S0896-8446(97)00040-5 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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