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
- IUPAC Standard InChIKey: ACZGCWSMSTYWDQ-UHFFFAOYSA-N
- 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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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 by: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 522.2 | K | N/A | Weast and Grasselli, 1989 | |
| Tboil | 518. to 522. | K | N/A | Buckingham and Donaghy, 1982 | |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 301.6 | K | N/A | Buckingham and Donaghy, 1982 |
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference |
|---|---|---|
| 326. | 0.0001 | Buckingham and Donaghy, 1982 |
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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Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Gas Chromatography
Go To: Top, Phase change data, IR Spectrum, References, Notes
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
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon L | 170. | 1289. | Arruda, Heinzen, et al., 1993 | N2, Chromosorb W; Column length: 1.8 m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-5 | 1250. | Harrison and Priest, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 2352. | Rawat, Gulati, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 70. C @ 4. min, 4. K/min, 220. C @ 5. min |
References
Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, Notes
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]
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]
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
Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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