Record Information |
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Version | 1.0 |
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Creation date | 2011-09-26 22:56:16 UTC |
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Update date | 2015-07-21 07:01:03 UTC |
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Primary ID | FDB029771 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | methyl 4-hydroxy-3-methoxybenzoate |
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Description | Methyl vanillate, also known as vanillATE or vanillic acid, belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. Methyl vanillate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl vanillate is a butterscotch, caramel, and spicy tasting compound. |
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CAS Number | 3943-74-6 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Hydroxy-3-methoxybenzoic acid methyl ester | ChEBI | Methyl 3-methoxy-4-hydroxybenzoate | ChEBI | Methyl vanillic acid | ChEBI | VANILLATE | ChEBI | Vanillic acid, methyl ester | ChEBI | 4-Hydroxy-3-methoxybenzoate methyl ester | Generator | Methyl 3-methoxy-4-hydroxybenzoic acid | Generator | VANILLic acid | Generator | Vanillate, methyl ester | Generator | Methylvanillate | HMDB | Methylvanillic acid | HMDB | Methyl 4-hydroxy-3-methoxybenzoic acid | HMDB | 4-Hydroxy-3-methoxy methyl benzoate | HMDB | Methyl 4-hydroxy-3-methoxybenzoate | HMDB | 4-Hydroxy-3-methoxy methyl benzoic acid | HMDB |
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Predicted Properties | |
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Chemical Formula | C9H10O4 |
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IUPAC name | methyl 4-hydroxy-3-methoxybenzoate |
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InChI Identifier | InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 |
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InChI Key | BVWTXUYLKBHMOX-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)C1=CC(OC)=C(O)C=C1 |
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Average Molecular Weight | 182.1733 |
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Monoisotopic Molecular Weight | 182.057908808 |
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Classification |
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Description | belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | M-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- M-methoxybenzoic acid or derivatives
- Methoxyphenol
- Benzoate ester
- Phenoxy compound
- Anisole
- Methoxybenzene
- Benzoyl
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0udi-3900000000-baea5cfe4e199a5ff3bc | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ue9-0900000000-c2808da990a74bab5038 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0udi-3900000000-baea5cfe4e199a5ff3bc | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ue9-0900000000-c2808da990a74bab5038 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-0900000000-8058aca97e516d13c287 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-6b73fb15e83c91238365 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-0900000000-d82161f65e3b085bdacb | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uk9-2900000000-65592de2b7ae3ee7aa94 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-0252284dd0d745a2e0ae | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-0da26709ef2caf03994a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ks-4900000000-6ec4c48ab5df172a962b | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 3943-74-6 |
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GoodScent ID | rw1047511 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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caramel |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| butterscotch |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| vanilla |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| warm |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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