Benzoic acid, 2-hydroxy-, ethyl ester
- Formula: C9H10O3
- Molecular weight: 166.1739
- IUPAC Standard InChI: InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
- IUPAC Standard InChIKey: GYCKQBWUSACYIF-UHFFFAOYSA-N
- CAS Registry Number: 118-61-6
- 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: Salicylic acid, ethyl ester; Ethyl o-hydroxybenzoate; Ethyl salicylate; Ethyl 2-hydroxybenzoate; Mesotol; Sal ethyl; Salotan; o-(Ethoxycarbonyl)phenol; 2-Hydroxybenzoic acid ethyl ester; Salicylic ether; NSC 8209
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Normal alkane RI, non-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 | HP-5 MS | RTX-5 | Elite-5MS | HP-5 | HP-5MS |
| Column length (m) | 30. | 10. | 30. | 60. | 30. |
| Carrier gas | Helium | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.18 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.2 | 0.5 | 0.25 | 0.25 |
| Tstart (C) | 50. | 40. | 40. | 60. | 60. |
| Tend (C) | 320. | 275. | 280. | 250. | 285. |
| Heat rate (K/min) | 5. | 50. | 4. | 3. | 4.3 |
| Initial hold (min) | 5. | 0.5 | 5. | ||
| Final hold (min) | 0.5 | 10. | |||
| I | 1270. | 1279. | 1269. | 1272. | 1267. |
| Reference | Nawrath, Mgode, et al., 2012 | Setkova, Risticevic, et al., 2007 | Tava, Pecetti, et al., 2007 | Bertrand, Comte, et al., 2006 | Tesevic, Nikicevic, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | HP-1 | DB-1 | Ultra-1 | HP-5 |
| Column length (m) | 30. | 25. | 60. | 25. | 50. |
| Carrier gas | He | H2 | He | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.249 | 0.32 | 0.32 | 0.32 | 0.3 |
| Phase thickness (μm) | 0.25 | 0.17 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 40. | 60. | 80. | 80. |
| Tend (C) | 300. | 260. | 220. | 260. | 250. |
| Heat rate (K/min) | 3. | 3. | 3. | 3. | 16. |
| Initial hold (min) | 5. | ||||
| Final hold (min) | |||||
| I | 1265. | 1240. | 1249. | 1238. | 1257. |
| Reference | Woerdenbag, Windono, et al., 2004 | Lopes, Koketsu, et al., 1999 | Werkhoff and Güntert, 1997 | Okumura, 1991 | Spadone, Takeoka, et al., 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | HP-5 | DB-1 |
| Column length (m) | 50. | 60. |
| Carrier gas | H2 | |
| Substrate | ||
| Column diameter (mm) | 0.3 | 0.32 |
| Phase thickness (μm) | ||
| Tstart (C) | 80. | 50. |
| Tend (C) | 250. | 250. |
| Heat rate (K/min) | 16. | 4. |
| Initial hold (min) | 0.1 | |
| Final hold (min) | 5. | |
| I | 1280. | 1243. |
| Reference | Spadone, Takeoka, et al., 1990 | Flath, Mon, et al., 1983 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S.,
The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria,
Beilstein J. Org. Chem., 2012, 8, 290-297, https://doi.org/10.3762/bjoc.8.31
. [all data]
Setkova, Risticevic, et al., 2007
Setkova, L.; Risticevic, S.; Pawliszyn, J.,
Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data,
J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052
. [all data]
Tava, Pecetti, et al., 2007
Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L.,
Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy,
Flavour Fragr. J., 2007, 22, 5, 363-370, https://doi.org/10.1002/ffj.1806
. [all data]
Bertrand, Comte, et al., 2006
Bertrand, C.; Comte, G.; Piola, F.,
Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species,
Biochem. Syst. Ecol., 2006, 34, 5, 371-375, https://doi.org/10.1016/j.bse.2005.12.005
. [all data]
Tesevic, Nikicevic, et al., 2005
Tesevic, V.; Nikicevic, N.; Jovanovic, A.; Djokovic, D.; Vujisic, L.; Vuckovic, I.; Bonic, M.,
Volatile components from old plum brandies,
Food Technol. Biotechnol., 2005, 43, 4, 367-372. [all data]
Woerdenbag, Windono, et al., 2004
Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J.,
Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia,
Flavour Fragr. J., 2004, 19, 2, 145-148, https://doi.org/10.1002/ffj.1284
. [all data]
Lopes, Koketsu, et al., 1999
Lopes, D.; Koketsu, M.; Carauta, J.P.P.; de Oliveira, R.R.; Kaplan, M.A.C.,
Chemical composition of Pourouma guianensis Aublet essential oils,
Flavour Fragr. J., 1999, 14, 4, 233-236, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<233::AID-FFJ813>3.0.CO;2-L
. [all data]
Werkhoff and Güntert, 1997
Werkhoff, P.; Güntert, M.,
Identification of some ester compounds in bourbon vanilla beans,
Lebensm. Wiss. Technol., 1997, 30, 4, 429-431, https://doi.org/10.1006/fstl.1996.0194
. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Spadone, Takeoka, et al., 1990
Spadone, J.-C.; Takeoka, G.; Liardon, R.,
Analytical Investigation of Rio Off-Flavor in Green Coffee,
J. Agric. Food Chem., 1990, 38, 1, 226-233, https://doi.org/10.1021/jf00091a050
. [all data]
Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W.,
Volatile components of Acacia sp. blossoms,
J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008
. [all data]
Notes
Go To: Top, Normal alkane RI, non-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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