2H-1-Benzopyran-2-one, 6-methyl-
- Formula: C10H8O2
- Molecular weight: 160.1693
- IUPAC Standard InChI: InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
- IUPAC Standard InChIKey: FXFYOPQLGGEACP-UHFFFAOYSA-N
- CAS Registry Number: 92-48-8
- 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: Coumarin, 6-methyl-; Toncarine; 6-Methylbenzopyrone; 6-Methylcoumarin; 6-Methylcoumarinic anhydride; 6-MC; 6-Methylcumarin; NCI-C55812; 6-Methyl-1,2-benzopyrone; 6-Methyl-2H-1-benzopyran-2-one; NSC 5870; 6-Methyl-2(2H)-chromenone
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Phase change data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, 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: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference |
|---|---|---|
| 576.2 | 0.967 | Weast and Grasselli, 1989 |
| 447.2 | 0.019 | Weast and Grasselli, 1989 |
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
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-2675 |
| NIST MS number | 231599 |
Gas Chromatography
Go To: Top, Phase change data, Mass spectrum (electron ionization), 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 |
|---|---|---|---|---|---|
| Capillary | LM-1 | 170. | 1545. | Soares, Monache, et al., 1999 | 25. m/0.25 mm/0.25 μm, H2 |
| Capillary | LM-1 | 190. | 1564. | Soares, Monache, et al., 1999 | 25. m/0.25 mm/0.25 μm, H2 |
| Capillary | LM-1 | 210. | 1574. | Soares, Monache, et al., 1999 | 25. m/0.25 mm/0.25 μm, H2 |
| Capillary | CBP-5 | 170. | 1588. | Soares, Monache, et al., 1999 | 25. m/0.25 mm/0.22 μm, H2 |
| Packed | Apiezon L | 170. | 1618. | Arruda, Heinzen, et al., 1993 | N2, Chromosorb W; Column length: 1.8 m |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1545. | Vinogradov, 2004 | Program: not specified |
| Capillary | OV-101 | 1545. | Shibamoto, 1987 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SOLGel-Wax | 2551. | Shu and Shen, 2008 | 30. m/0.53 mm/0.50 μm, Helium; Program: 40 0C 7 0C/min -> 180 0C 10 0C/min -> 240 0C (10 min) |
| Capillary | SOLGel-Wax | 2560. | Shu and Shen, 2008 | 30. m/0.53 mm/0.50 μm, Helium; Program: not specified |
| Capillary | Carbowax 20M | 2630. | Vinogradov, 2004 | Program: not specified |
| Capillary | Carbowax 20M | 2630. | Shibamoto, 1987 | Program: not specified |
References
Go To: Top, Phase change data, Mass spectrum (electron ionization), 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]
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]
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]
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]
Shu and Shen, 2008
Shu, N.; Shen, H.,
Aroma-impact compounds in Lysimachia foenum-graecum extracts,
Flavour Fragr. J., 2008, 24, 1, 1-6, https://doi.org/10.1002/ffj.1908
. [all data]
Notes
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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