Scopoletin

• Formula: C₁₀H₈O₄
• Molecular weight: 192.1681
• IUPAC Standard InChI: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 Copy

  
• IUPAC Standard InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N Copy
• CAS Registry Number: 92-61-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one; Coumarin, 7-hydroxy-6-methoxy-; β-Methylesculetin; Chrysatropic acid; Gelseminic acid; Murrayetin; Scopoletine; Scopoletol; 6-Methoxy-7-hydroxycoumarin; 6-Methylesculetin; 7-Hydroxy-6-methoxycoumarin; 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-; Escopoletin; Esculetin 6-methyl ether; 6-O-Methylesculetin; Buxuletin; NSC 405647; 7-Hydroxy-6-methoxy-2H-chromen-2-one
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• Information on this page:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Spectrum

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Additional Data

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

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

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

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Todua, 2011
Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2011. [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]

Alissandrakis, Kibaris, et al., 2005
Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 2005, 85, 9, 1444-1452, https://doi.org/10.1002/jsfa.2124 . [all data]

Notes

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• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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