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| Product Name: | 3,4,5-Trimethoxy benzoic acid | | Synonyms: | 3,4,5-TRIMETHOXYBENZOIC ACID / GALLIC ACID TRIMETHYL ETHER;Gallic acid trimethyl ether, Trimethylgallic acid;5-TriMethoxybenzoic acid;3,4,5-TriMethoxybenzoic acid, 99% 100GR;3,4,5-TriMethoxybenzoic acid, 99% 5GR;3,4,5-TRIMETHOXYBENZOIC ACID FOR SYNTHES;NSC 2525;3,4,5-TriMethoxybenzoic acid ReagentPlus(R), 99% | | CAS: | 118-41-2 | | MF: | C10H12O5 | | MW: | 212.2 | | EINECS: | 204-248-2 | | Product Categories: | carboxylic acid;Aromatics, Metabolites & Impurities;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Organic acids;Aromatics;Metabolites & Impurities;Pyridines;trimethoxybenzo | | Mol File: | 118-41-2.mol |  |
| | 3,4,5-Trimethoxy benzoic acid Chemical Properties |
| Melting point | 168-171 °C (lit.) | | Boiling point | 225-227 °C/10 mmHg (lit.) | | density | 1.3006 (rough estimate) | | refractive index | 1.5140 (estimate) | | Fp | 225-226°C/10mm | | storage temp. | Sealed in dry,Room Temperature | | solubility | Chloroform (Slightly), Methanol (Slightly) | | pka | 4.23±0.10(Predicted) | | form | Liquid | | color | Clear colorless to yellow | | Water Solubility | SLIGHTLY SOLUBLE | | BRN | 884655 | | Henry's Law Constant | 7.3×105 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) | | InChI | 1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) | | InChIKey | SJSOFNCYXJUNBT-UHFFFAOYSA-N | | SMILES | COc1cc(cc(OC)c1OC)C(O)=O | | LogP | 1.900 (est) | | CAS DataBase Reference | 118-41-2(CAS DataBase Reference) | | NIST Chemistry Reference | Benzoic acid, 3,4,5-trimethoxy-(118-41-2) | | EPA Substance Registry System | Benzoic acid, 3,4,5-trimethoxy- (118-41-2) |
| Hazard Codes | Xi,Xn | | Risk Statements | 36/37/38-20/21/22 | | Safety Statements | 26-36 | | WGK Germany | 1 | | Hazard Note | Irritant | | TSCA | TSCA listed | | HS Code | 29189090 | | Storage Class | 11 - Combustible Solids |
| | 3,4,5-Trimethoxy benzoic acid Usage And Synthesis |
| Description | 3,4,5-Trimethoxybenzoic acid is an important fine chemical product or pharmaceutical intermediate, which is widely used in the fields of medicine, dye, food and fine chemical industry. | | Synthesis | 3,4,5-trimethoxybenzoic acid can be synthesised by methoxylation of gallic acid and dimethyl sulfate, and the fine product is obtained after neutralization, filtration and washing. | | Physical properties | 3,4,5-Trimethoxy benzoic acid is a white to beige fine crystalline powder. | | Uses | A metabolite of Trimebutine (T795605). | | Uses | 3,4,5-Trimethoxybenzoic acid is used as intermediates in medicine and organic synthesis. It acts as a metabolite of trimebutine. It is widely used in making dyes and inks, photographic developers and used as astringents in medically. | | Definition | ChEBI: A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. | | Biological Activity | Research found that 3,4,5-Trimethoxy benzoic acid showed strong antioxidative activity in DPPH free radical scavenging assay[1]. | | target | TNF-α | | References | [1] Wang, Y. C., Wang, H. M. D., Liu, S. L., Chen, C. Y. (2024). Metabolites from Smilax nantoensis with Antioxidant Activity. Chemistry of Natural Compounds, 60 2, 320–323. https://doi.org/10.1007/s10600-024-04314-6
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| | 3,4,5-Trimethoxy benzoic acid Preparation Products And Raw materials |
| Raw materials | Tannic acid-->3,4,5-trimethoxyphenyl acetate-->3,4,5-trimethoxyphenyl trifluoromethanesulfonate-->3,4,5-Trimethoxyphenylboronic acid-->carbon monoxide-->3,4,5-TRIMETHOXYPHENYLMETHYL CARBINOL-->3,4,5-TRIMETHOXYBENZALDEHYDE OXIME-->Dimethyl sulfate-->3',4',5'-TRIMETHOXYACETOPHENONE-->Dimethyl carbonate-->3,4,5-Trimethoxybenzaldehyde-->3,4,5-Trimethoxybenzyl alcohol-->Gallic acid | | Preparation Products | Methyl 3,4,5-trimethoxybenzoate-->2,3-Dimethoxy-5-methyl-p-benzoquinone-->SINENSETIN-->3,4,5-Trimethoxyaniline-->5-BROMOMETHYL-1,2,3-TRIMETHOXY-BENZENE-->Trimethobenzamide |
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