3,4,5-Trimethoxybenzoic acid

Base Information

• Chemical Name: 3,4,5-Trimethoxybenzoic acid
• CAS No.: 118-41-2
• Deprecated CAS: 1195674-42-0
• Molecular Formula: C10H12O5
• Molecular Weight: 212.202
• Hs Code.: 2918.90 DERIVATION
• European Community (EC) Number: 204-248-2
• NSC Number: 2525
• UNII: V5C9H0SC9F
• DSSTox Substance ID: DTXSID3059472
• Nikkaji Number: J38.676F
• Wikipedia: Eudesmic_acid
• Wikidata: Q3278222
• Metabolomics Workbench ID: 46233
• ChEMBL ID: CHEMBL377172
• Mol file: 118-41-2.mol

Synonyms:3,4,5-trimethoxybenzoic acid;3,4,5-trimethoxybenzoic acid, potassium salt;3,4,5-trimethoxybenzoic acid, sodium salt;eudesmic acid

Chemical Property of 3,4,5-Trimethoxybenzoic acid

Chemical Property:

• Appearance/Colour: white to beige fine crystalline powder
• Vapor Pressure: 2.49E-06mmHg at 25°C
• Melting Point: 168-171 °C(lit.)
• Refractive Index: 1.5140 (estimate)
• Boiling Point: 376.3 °C at 760 mmHg
• PKA: 4.23±0.10(Predicted)
• Flash Point: 128.8 °C
• PSA: 64.99000
• Density: 1.219 g/cm³
• LogP: 1.41060
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: SLIGHTLY SOLUBLE
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.06847348
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

99% min ^*data from raw suppliers

3,4,5-Trimethoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)O
• 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.
• Physical properties: 3,4,5-Trimethoxy benzoic acid is a white to beige fine crystalline powder.
• Uses: A metabolite of Trimebutine (T795605). 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.

Technology Process of 3,4,5-Trimethoxybenzoic acid

There total 112 articles about 3,4,5-Trimethoxybenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

3,4,5-trimethoxy-benzaldehyde (86-81-7) → Eudesmic acid (118-41-2)

Guidance literature:

With copper acetylacetonate; oxygen; sodium hydroxide; 1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene; In water; at 50 ℃; for 12h; under 760.051 Torr; Sealed tube;

DOI:10.1002/anie.201604847

Reference yield: 99.0%

(3,4,5-trimethoxyphenyl)methanol (3840-31-1) → Eudesmic acid (118-41-2)

Guidance literature:

With dihydrogen peroxide; In water; toluene; at 20 - 85 ℃; for 4h;

Reference yield: 96.0%

C19H32O5Si → Eudesmic acid (118-41-2)

Guidance literature:

With water; N,N-dimethyl-formamide; at 70 ℃; for 6h; chemoselective reaction; Green chemistry;

DOI:10.1016/j.tetlet.2015.11.048

upstream raw materials:

diazomethane

3,4,5-triacetoxybenzoic acid

mescaline

3,4,5-trimethoxycinnamic acid

Downstream raw materials:

3,4,5-trimethoxy-benzoic acid acetonyl ester

3,4,5-trimethoxy-N-(5-propyl-[1,3,4]thiadiazol-2-yl)-benzamide

3,4,5-trimethoxybenzyl acetate

2-(3,4,5-trimethoxyphenyl)benzo[d]thiazol

Refernces

• 1、 Kuroda, Minpei,Mimaki, Yoshihiro,Yokosuka, Akihito,Sashida, Yutaka,Beutler, John A.. "Cytotoxic cholestane glycosides from the bulbs of Ornithogalum saundersiae". . p. 88 - 91. Retrieved 2001.
• 2、 Majumder, Priyalal,Basu, Ashoke. "ALSTOLENINE, 19,20-DIHYDROPOLYNEURIDINE AND OTHER MINOR ALKALOIDS OF THE LEAVES OF ALSTONIA VENENATA". . p. 2389 - 2392. Retrieved 1982.
• 3、 Buziashvili et al.. "-". . . Retrieved 1973.
• 4、 Nierenstein. "-". . p. 4012. Retrieved 1930.
• 5、 Roberts,Myers. "-". . p. 153,155. Retrieved 1960.
• 6、 Kamilov et al.. "-". . . Retrieved 1976.
• 7、 Gadamer. "-". . . Retrieved 1897.
• 8、 Herzig. "-". . p. 846,847. Retrieved 1912.
• 9、 Birmingham, William R.,Galman, James L.,Parmeggiani, Fabio,Seibt, Lisa,Turner, Nicholas J.. "One-Pot Biocatalytic In Vivo Methylation-Hydroamination of Bioderived Lignin Monomers to Generate a Key Precursor to L-DOPA". . . Retrieved 2022/01/13.
• 10、 Zhou, Hua,Li, Zhenhua,Xu, Si-Min,Lu, Lilin,Xu, Ming,Ji, Kaiyue,Ge, Ruixiang,Yan, Yifan,Ma, Lina,Kong, Xianggui,Zheng, Lirong,Duan, Haohong. "Selectively Upgrading Lignin Derivatives to Carboxylates through Electrochemical Oxidative C(OH)?C Bond Cleavage by a Mn-Doped Cobalt Oxyhydroxide Catalyst". supporting information. p. 8976 - 8982. Retrieved 2021/03/16.