Hydrocoumarin

• Formula: C₉H₈O₂
• Molecular weight: 148.1586
• IUPAC Standard InChI: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 Copy

  
• IUPAC Standard InChIKey: VMUXSMXIQBNMGZ-UHFFFAOYSA-N Copy
• CAS Registry Number: 119-84-6
• 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: 2H-1-Benzopyran-2-one, 3,4-dihydro-; Benzodihydropyrone; Benzopyranone, dihydro-; Melilotin; Melilotine; Melilotol; 2-Chromanone; 3,4-Dihydrocoumarin; Dihydrocoumarin; Dihydrobenzopyrone; Chroman, 2-oxo-; Coumarin, 3,4-dihydro-; Hydrocinnamic acid, o-hydroxy-, δ-lactone; NCI-C55890; USAF DO-12; 1,2-Benzodihydropyrone; 3,4-Dihydro-2H-1-benzopyran-2-one; 1,2-benzodihydropyrone (dihydrocoumarin)
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• Information on this page:
  • Phase change data
  • IR Spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Phase change data

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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

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: Coblentz Society, Inc.

Spectrum

A digitized version of this spectrum is not currently available.

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

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

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

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Van Den Dool and Kratz RI, polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, 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.

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Matos, Sousa, et al., 2009
Matos, M. Agostinha R.; Sousa, Clara C.S.; Morais, Victor M.F., Thermochemical study of some methoxytetralones, The Journal of Chemical Thermodynamics, 2009, 41, 1, 69-73, https://doi.org/10.1016/j.jct.2008.07.021 . [all data]

Soares, Monache, et al., 1999
Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 1999, 10, 3, 189-196, https://doi.org/10.1590/S0103-50531999000300006 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Sing, Smadja, et al., 1992
Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 1992, 40, 4, 642-646, https://doi.org/10.1021/jf00016a024 . [all data]

Pozo-Bayon M.A., Ruiz-Rodriguez A., et al., 2007
Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 2007, 55, 4, 1418-1426, https://doi.org/10.1021/jf062203y . [all data]

Mastelic, Jerkovic, et al., 2006
Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 2006, 21, 2, 306-313, https://doi.org/10.1002/ffj.1596 . [all data]

Egolf and Jurs, 1993
Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 1993, 65, 21, 3119-3126, https://doi.org/10.1021/ac00069a027 . [all data]

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

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]

Buttery, Parker, et al., 1981
Buttery, R.G.; Parker, F.D.; Teranishi, R.; Mon, T.R.; Ling, L.C., Volatile components of alfalfa leaf-cutter bee cells, J. Agric. Food Chem., 1981, 29, 5, 955-958, https://doi.org/10.1021/jf00107a017 . [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  ΔvapH°	Enthalpy of vaporization at standard conditions

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