Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester
- Formula: C9H10O4
- Molecular weight: 182.1733
- IUPAC Standard InChI: InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
- IUPAC Standard InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N
- CAS Registry Number: 3943-74-6
- 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: Vanillic acid, methyl ester; Methyl vanillate; Methyl 3-methoxy-4-hydroxybenzoate; Methyl 4-hydroxy-3-methoxybenzoate; 4-Hydroxy-3-methoxybenzoic acid methyl ester; Methyl ester of 4-hydroxy-3-methoxybenzoic acid; Vanillic acid methyl; 4-Hydroxy-3-methoxybenzoic acid methyl ester (methyl vanillate)
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Normal alkane RI, polar column, custom temperature program
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 | Supelcowax-10 | DB-Wax Etr | DB-Wax | CP-Wax 52 CB |
| Column length (m) | 60. | 30. | 60. | 60. | 30. |
| Carrier gas | Helium | Helium | He | H2 | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.50 | 0.25 | 0.5 | 0.5 | |
| Program | 40 0C (3 min) 10 0C/min -> 90 0C 2 0C/min -> 230 0C (37 min) | 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min) | 40C(3min) => 10C/min => 90C => 2C/min => 230C (37min) | 40C(2min) => 6C/min => 200C (15min) => 220C (20min) | 60 0C 2 0C/min -> 220 0C 3 0C/min -> 245 0C |
| I | 2629. | 2565. | 2629. | 2613. | 2635. |
| Reference | Loscos, Hernandez-Orte, et al., 2009 | de Simon, Estruelas, et al., 2009 | Loskos, Hernandez-Orte, et al., 2007 | Ferreira, Pet'ka, et al., 2006 | Carro Marino, López Tamames, et al., 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | Supelcowax-10 | Supelcowax-10 |
| Column length (m) | 30. | 30. |
| Carrier gas | ||
| Substrate | ||
| Column diameter (mm) | 0.53 | 0.53 |
| Phase thickness (μm) | 0.25 | 0.25 |
| Program | 80C(5min) => 5C/min => 155C => 4C/min => 240C(30min) | 80C(5min) => 5C/min => 155C => 4C/min => 240C(30min) |
| I | 2598. | 2603. |
| Reference | Miranda-Lopez, Libbey, et al., 1992 | Miranda-Lopez, Libbey, et al., 1992 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Loscos, Hernandez-Orte, et al., 2009
Loscos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V.,
Fate of grape flavor precursors during storage on yeast lees,
J. Agric. Food Chem., 2009, 57, 12, 5468-5479, https://doi.org/10.1021/jf804057q
. [all data]
de Simon, Estruelas, et al., 2009
de Simon, B.F.; Estruelas, E.; Munoz, A.M.; Cadahia, E.; Sanz, M.,
Volatile compounds in acacia, chestnut, cherry, ash, and oak woods, with a view to their use in cooperage,
J. Agric. Food Chem., 2009, 57, 8, 3217-3227, https://doi.org/10.1021/jf803463h
. [all data]
Loskos, Hernandez-Orte, et al., 2007
Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V.,
Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions,
J. Agric. Food Chem., 2007, 55, 16, 6674-6684, https://doi.org/10.1021/jf0702343
. [all data]
Ferreira, Pet'ka, et al., 2006
Ferreira, V.; Pet'ka, J.; Cacho, J.,
Intensity and persistence profiles of flavor compounds in synthetic solutions. Simple model for explaining the intensity and persistence of their aftersmell,
J. Agric. Food Chem., 2006, 54, 2, 489-496, https://doi.org/10.1021/jf051802m
. [all data]
Carro Marino, López Tamames, et al., 1995
Carro Marino, N.; López Tamames, E.; García Jares, C.M.,
Contribution to the study of the aromatic potential of three muscat Vitis vinifera varieties: identification of new compounds,
Food Sci. Technol. Int., 1995, 1, 2-3, 105-116, https://doi.org/10.1177/108201329500100206
. [all data]
Miranda-Lopez, Libbey, et al., 1992
Miranda-Lopez, R.; Libbey, L.M.; Watson, B.T.; McDaniel, M.R.,
Odor analysis of Pinot noir wines from grapes of different maturities by a gas chromatography-olfactometry technique (Osme),
J. Food Sci., 1992, 57, 4, 985-993, https://doi.org/10.1111/j.1365-2621.1992.tb14339.x
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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