Coumarin
- Formula: C9H6O2
- Molecular weight: 146.1427
- IUPAC Standard InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
- IUPAC Standard InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
- CAS Registry Number: 91-64-5
- 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. - Isotopologues:
- Other names: 2H-1-Benzopyran-2-one; cis-o-Coumarinic acid lactone; o-Hydroxycinnamic acid lactone; Benzo-α-pyrone; Coumarinic anhydride; Rattex; Tonka bean camphor; 1,2-Benzopyrone; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, δ-lactone; 2H-Benzo[b]pyran-2-one; o-Hydroxycinnamic lactone; Cinnamic acid, o-hydroxy-, δ-lactone; Cumarin; 2-Oxo-1,2-benzopyran; 2H-1-Benzopyran, 2-oxo-; o-Hydroxyzimtsaure-lacton; Kumarin; NCI C07103; NSC 8774; 2H-Chromen-2-one
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Normal alkane RI, polar column, temperature ramp
Go To: Top, 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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | HP-Innowax | DB-FFAP | DB-Wax | DB-Wax |
| Column length (m) | 30. | 50. | 30. | 30. | 60. |
| Carrier gas | Helium | Helium | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.20 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.20 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 45. | 40. | 40. | 40. |
| Tend (C) | 210. | 190. | 230. | 210. | 210. |
| Heat rate (K/min) | 3. | 4. | 6. | 5. | 5. |
| Initial hold (min) | 2. | 1. | |||
| Final hold (min) | 50. | ||||
| I | 2456. | 2437. | 2450. | 2458. | 2463. |
| Reference | Kumazawa, Sakai, et al., 2010 | Soria, Sanz, et al., 2008 | Zeller and Rychlik, 2007 | Kumazawa and Masuda, 2002 | Kumazawa and Masuda, 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary |
|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | Carbowax 20M |
| Column length (m) | 30. | 60. | 150. |
| Carrier gas | |||
| Substrate | |||
| Column diameter (mm) | 0.53 | 0.25 | 0.64 |
| Phase thickness (μm) | 1. | 0.25 | |
| Tstart (C) | 40. | 40. | 50. |
| Tend (C) | 210. | 210. | 170. |
| Heat rate (K/min) | 5. | 5. | 1. |
| Initial hold (min) | 30. | ||
| Final hold (min) | |||
| I | 2467. | 2467. | 2460. |
| Reference | Kumazawa and Masuda, 1999 | Kumazawa and Masuda, 1999 | Buttery, Parker, et al., 1981 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kumazawa, Sakai, et al., 2010
Kumazawa, K.; Sakai, N.; Amma, H.; Sakamoto, S.; Kodama, M.; Wada, Y.; Nishimura, O.,
Identification and formation of volatile components responsible for the characteristic aroma of Mat Rush (Igusa),
Biosci. Biotechnol. Biochem., 2010, 74, 6, 1231-1236, https://doi.org/10.1271/bbb.100053
. [all data]
Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I.,
SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles,
Eur. Food Res. Technol., 2008, 1-12. [all data]
Zeller and Rychlik, 2007
Zeller, A.; Rychlik, M.,
Impact of estragole and other odorants on the flavour of anise and tarragon,
Flavour Fragr. J., 2007, 22, 2, 105-113, https://doi.org/10.1002/ffj.1765
. [all data]
Kumazawa and Masuda, 2002
Kumazawa, K.; Masuda, H.,
Identification of potent odorants in different green tea varieties using flavor dilution technique,
J. Agric. Food Chem., 2002, 50, 20, 5660-5663, https://doi.org/10.1021/jf020498j
. [all data]
Kumazawa and Masuda, 1999
Kumazawa, K.; Masuda, H.,
Identification of potent odorants in Japanese green tea (Sen-cha),
J. Agric. Food Chem., 1999, 47, 12, 5169-5172, https://doi.org/10.1021/jf9906782
. [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
Go To: Top, Normal alkane RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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