Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester
- Formula: C9H10O4
- Molecular weight: 182.1733
- IUPAC Standard InChI: InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
- IUPAC Standard InChIKey: NCCWCZLEACWJIN-UHFFFAOYSA-N
- CAS Registry Number: 3187-58-4
- 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: β-Resorcylic acid, 6-methyl-, methyl ester; Methyl o-orsellinate; Methyl orsellinate; Methyl 2,4-dihydroxy-6-methylbenzoate; Orsellinic acid monomethyl ester; Methyl 3-methylorsellinate
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Mass spectrum (electron ionization)
Go To: Top, 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: 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 | NIST Mass Spectrometry Data Center |
| NIST MS number | 413039 |
Gas Chromatography
Go To: Top, 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
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1684.6 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 MS | 1661. | Stojanovic, RAdulovic, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | DB-1 | 1660. | Rapior, Konska, et al., 2000 | 25. m/0.25 mm/0.13 μm, He, 60. C @ 2. min, 4. K/min; Tend: 200. C |
References
Go To: Top, 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.
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Stojanovic, RAdulovic, et al., 2011
Stojanovic, I.Z.; RAdulovic, N.S.; Mitrovic, Y.L.J.; Stamenkovic, S.M.; Stojanovic, G.S.,
Volatile constituents of selected Parmeliaceae lichens,
J. Serb. Chem. Soc., 2011, 76, 7, 987-994, https://doi.org/10.2298/JSC101004087S
. [all data]
Rapior, Konska, et al., 2000
Rapior, S.; Konska, G.; Guillot, J.; Andary, C.; Bessiere, J.-M.,
Volatile composition of Laetiporus sulphureus,
Cryptogamie, Mycol., 2000, 21, 1, 67-72, https://doi.org/10.1016/S0181-1584(00)00109-3
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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