2-Coumaranone

• Formula: C₈H₆O₂
• Molecular weight: 134.1320
• IUPAC Standard InChI: InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 Copy

  
• IUPAC Standard InChIKey: ACZGCWSMSTYWDQ-UHFFFAOYSA-N Copy
• CAS Registry Number: 553-86-6
• 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.
• Other names: 2(3H)-Benzofuranone; Benzofuranone; 2-Coumaronone; 1-Benzofuran-2(3H)-one; (3H)-benzofuran-2-one
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• Information on this page:
  • IR Spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
  • Mass spectrum (electron ionization)
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IR Spectrum

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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

Gas Phase Spectrum

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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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

Kovats' RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, polar column, temperature ramp

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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.

Arruda, Heinzen, et al., 1993
Arruda, A.C.; Heinzen, V.E.F.; Yunes, R.A., Relationship between Kovats retention indices and molecular connectivity indices of tetralones, coumarins and structurally related compounds, J. Chromatogr., 1993, 630, 1-2, 251-256, https://doi.org/10.1016/0021-9673(93)80461-G . [all data]

Harrison and Priest, 2009
Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 2009, 57, 6, 2385-2391, https://doi.org/10.1021/jf803556y . [all data]

Rawat, Gulati, et al., 2007
Rawat, R.; Gulati, A.; Babu, G.D.K.; Acharya, R.; Kaul, V.K.; Singh, B., Characterization of volatile components of Kangra orthodox black tea by gas chromatography-mass spectrometry, Food Chem., 2007, 105, 1, 229-235, https://doi.org/10.1016/j.foodchem.2007.03.071 . [all data]

Notes

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