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Current Position: Home > Dictionary EN > M > 1916-07-0
 
1916-07-0 Properties
Density 1.134
Boiling Point 274-275℃
Flash Point 115.2 °C
Melting Point 81-85℃
Appearance White to off-white crystalline powder
Vapour 0.00538mmHg at 25°C
Refractive Index 1.494
Solubility SOLVENT
Color/Form Powder
Stability Stable under normal temperatures and pressures.
HS Code 2918990090
Storage temp Store in a cool, dry place. Store in a tightly closed container.
 
1916-07-0 Safety Infomation
Safety Statements S24/25
Hazard Codes Xi
Safety Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
Transport 25kgs
Specification

The IUPAC name of this chemical is methyl 3,4,5-trimethoxybenzoate. With the CAS registry number 1916-07-0, it is also named as Trimethylgallic acid methyl ester. The product's categories are Aromatic Esters; C10 to C11; Carbonyl Compounds; Esters. It is white to light yellow powder which should be sealed in the container and stored in the cool and dry place. Additionally, people should avoid contact with skin and eyes. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.29; (6)ACD/BCF (pH 7.4): 12.29; (7)ACD/KOC (pH 5.5): 209.68; (8)ACD/KOC (pH 7.4): 209.68; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 58.06 cm3; (14)Molar Volume: 199.3 cm3; (15)Polarizability: 23.01×10-24 cm3; (16)Surface Tension: 34.2 dyne/cm; (17)Enthalpy of Vaporization: 51.29 kJ/mol; (18)Vapour Pressure: 0.00538 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 226.084124; (21)MonoIsotopic Mass: 226.084124; (22)Topological Polar Surface Area: 54; (23)Heavy Atom Count: 16; (24)Complexity: 216.

Preparation of Methyl 3,4,5-trimethoxybenzoate: It can be obtained by methylation reaction of gallic acid and dimethyl sulfate.

Uses of Methyl 3,4,5-trimethoxybenzoate: It can be used as pharmaceutical intermediate and is also the main raw material of anti-anxiety drugs trimetozine, intestinal medicine trimebutine maleate, etc. In addition, It can react with 4-methoxy-benzaldehyde to get (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid. This reaction needs reagent Et3N and Ac2O by heating. The reaction time is 12 hours. The yield is 76%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c1cc(OC)c(OC)c(OC)c1
2. InChI:InChI=1/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
  
The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07253,

Report

The IUPAC name of this chemical is methyl 3,4,5-trimethoxybenzoate. With the CAS registry number 1916-07-0, it is also named as Trimethylgallic acid methyl ester. The product's categories are Aromatic Esters; C10 to C11; Carbonyl Compounds; Esters. It is white to light yellow powder which should be sealed in the container and stored in the cool and dry place. Additionally, people should avoid contact with skin and eyes. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.29; (6)ACD/BCF (pH 7.4): 12.29; (7)ACD/KOC (pH 5.5): 209.68; (8)ACD/KOC (pH 7.4): 209.68; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 58.06 cm3; (14)Molar Volume: 199.3 cm3; (15)Polarizability: 23.01×10-24 cm3; (16)Surface Tension: 34.2 dyne/cm; (17)Enthalpy of Vaporization: 51.29 kJ/mol; (18)Vapour Pressure: 0.00538 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 226.084124; (21)MonoIsotopic Mass: 226.084124; (22)Topological Polar Surface Area: 54; (23)Heavy Atom Count: 16; (24)Complexity: 216.

Preparation of Methyl 3,4,5-trimethoxybenzoate: It can be obtained by methylation reaction of gallic acid and dimethyl sulfate.

Uses of Methyl 3,4,5-trimethoxybenzoate: It can be used as pharmaceutical intermediate and is also the main raw material of anti-anxiety drugs trimetozine, intestinal medicine trimebutine maleate, etc. In addition, It can react with 4-methoxy-benzaldehyde to get (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid. This reaction needs reagent Et3N and Ac2O by heating. The reaction time is 12 hours. The yield is 76%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c1cc(OC)c(OC)c(OC)c1
2. InChI:InChI=1/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
  
The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07253,