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Cas Database |
| Name |
2,4,6-Trimethylbenzoic acid |
EINECS | 207-553-9 |
| CAS No. | 480-63-7 | Density | 1.088 g/cm3 |
| PSA | 37.30000 | LogP | 2.31000 |
| Solubility | soluble in ethanol and chloroform | Melting Point |
152-155 °C(lit.) |
| Formula | C10H12O2 | Boiling Point | 296.6 °C at 760 mmHg |
| Molecular Weight | 164.204 | Flash Point | 138 °C |
| Transport Information | N/A | Appearance | white to almost white crystalline powder |
| Safety | 22-24/25-36 | Risk Codes | 20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Mesitylenecarboxylic acid;4-09-00-01854 (Beilstein Handbook Reference);BRN 1866187;Mesitoic acid;NSC 1119; |
Article Data | 165 |
2,4,6-Trimethylbenzoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With Et3SiB(C6F5)4 at 20℃; under 22502.3 Torr; for 18h; Reagent/catalyst; | 100% |
| With aluminum tri-bromide; Triphenylsilyl chloride at 20℃; under 22502.3 Torr; for 3h; Autoclave; | 97% |
| With aluminum (III) chloride at 30℃; under 15001.5 Torr; for 5h; Pressure; Temperature; | 95.2% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; 2-mesitylmagnesium bromide In tetrahydrofuran at 20℃; under 3000.3 Torr; gas-liquid flow reactor assembly; Stage #2: With polymer-supported sulfonic acid In tetrahydrofuran | 100% |
| In tetrahydrofuran at 1℃; for 0.0833333h; | 74% |
- 5745-51-7
2,4,6-trimethyl-benzoic acid-anhydride
A
- 4170-90-5
2,4,6-trimethylbenzyl alcohol
B
- 480-63-7
mesitylenecarboxylic acid
| Conditions | Yield |
|---|---|
| With Li(1+)*C12H28AlO3(1-) In tetrahydrofuran; hexane at -78℃; for 1h; | A 99% B 98% |
| Conditions | Yield |
|---|---|
| With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry; | 99% |
| With 4H3N*4H(1+)*CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h; | 99% |
| With tris[2-(4,6-difluorophenyl)pyridinato-C2,N]-iridium(III); oxygen In acetonitrile at 20℃; Irradiation; Sealed tube; Green chemistry; chemoselective reaction; | 90% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water; toluene at 20 - 85℃; for 4h; | 98% |
| With diethylene glycol dimethyl ether at 70℃; for 0.5h; Sonication; | 93% |
| With potassium phosphate; carbon dioxide; CrH6Mo6O24(3-)*3H3N*3H(1+) In dimethyl sulfoxide at 80℃; under 750.075 Torr; for 24h; Green chemistry; | 84% |
- 124-38-9
carbon dioxide
- 214360-78-8
2,4,6-trimethylbenzeneboronic acid neopentyl glycol cyclic ester
- 480-63-7
mesitylenecarboxylic acid
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; copper(l) chloride; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 70℃; under 760.051 Torr; for 24h; | 98% |
| Conditions | Yield |
|---|---|
| With tetra(n-butyl)ammonium hydroxide In tetrahydrofuran; water at 70℃; for 1h; | 97% |
| With potassium hydroxide; Aliquat 336 at 200℃; for 0.0833333h; microwave irradiation; | 95% |
| With Me2AlTeMe In toluene at 23℃; for 6h; | 91% |
- 99921-94-5
n-octyl mesitoate
- 480-63-7
mesitylenecarboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; Aliquat 336 at 200℃; for 0.0833333h; microwave irradiation; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: trifluoroacetyl chloride; 1,3,5-trimethyl-benzene With aluminum (III) chloride at 0 - 10℃; for 2h; Inert atmosphere; Stage #2: With hydrogenchloride In water Temperature; | 95% |
- 480-63-7
mesitylenecarboxylic acid
| Conditions | Yield |
|---|---|
| With water; N,N-dimethyl-formamide at 70℃; for 3h; Green chemistry; chemoselective reaction; | 94% |
| With N,N,N',N'-tetramethylguanidine In acetonitrile at 50℃; for 1h; | 92% |
2,4,6-Trimethylbenzoic acid Consensus Reports
2,4,6-Trimethylbenzoic acid Specification
The CAS register number of 2,4,6-Trimethylbenzoic acid is 480-63-7. It also can be called as Mesitylenecarboxylic acid and the IUPAC name about this chemical is 2,4,6-trimethylbenzoic acid. The molecular formula about this chemical is C10H12O2 and the molecular weight is 164.20. It belongs to the following product categories, such as Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; API intermediates and so on. If you want to store this chemical, please keep it in a closed container and store it in a ventilated, dry place, you need avoid contact with other oxides. This chemical can be used as dyes, pesticides, pharmaceuticals and photoinitiator intermediate, it also can be used for synthesis of Trimethylammonium chloride.
Physical properties about 2,4,6-Trimethylbenzoic acid are: (1)ACD/LogP: 3.28; (2)ACD/LogD (pH 5.5): 1.62; (3)ACD/LogD (pH 7.4): 0.27; (4)ACD/BCF (pH 5.5): 4.06; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 32.24; (7)ACD/KOC (pH 7.4): 1.42; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 47.65 cm3; (14)Molar Volume: 150.7 cm3; (15)Polarizability: 18.89x10-24cm3; (16)Surface Tension: 41.3 dyne/cm; (17)Enthalpy of Vaporization: 56.65 kJ/mol; (18)Boiling Point: 296.6 °C at 760 mmHg; (19)Vapour Pressure: 0.000639 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,4,6-trimethyl-benzoic acid methyl ester. This reaction will need reagent polystyrene-CH2=O(CH2CH2O)6.4H copolymer, 60percent aq. KOH. The reaction time is 72 hour(s) with reaction temperature of 70 ℃. The yield is about 81%.
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Uses of 2,4,6-Trimethylbenzoic acid: it can be used to produce 3-bromo-2,4,6-trimethyl-benzoic acid. This reaction will need reagent acetic acid and bromine.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing and do not breathe dust, you also need avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cc(cc1C)C)C
(2)InChI: InChI=1/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
(3)InChIKey: FFFIRKXTFQCCKJ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
(5)Std. InChIKey: FFFIRKXTFQCCKJ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 562mg/kg (562mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
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