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| CAS No.: | 4408-60-0 |
|---|---|
| Name: | MESITYLACETIC ACID |
| Article Data: | 41 |
| Molecular Structure: | |
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|
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | Aceticacid, mesityl- (6CI,8CI);2,4,6-Trimethyl-a-toluic acid;2,4,6-Trimethylphenylacetic acid;Mesitylacetic acid;NSC 11348;2-Mesitylacetic acid; |
| EINECS: | 224-556-0 |
| Density: | 1.076 g/cm3 |
| Melting Point: | 167-171 °C(lit.) |
| Boiling Point: | 312.886 °C at 760 mmHg |
| Flash Point: | 209.967 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 37.30000 |
| LogP: | 2.23890 |
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- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: 2-ethynyl-1,3,5-trimethylbenzene With 1-methyl-pyrrolidin-2-one; C17H11ClF6N2Ru(1+) In water at 25℃; for 24h; Inert atmosphere; Stage #2: With [bis(acetoxy)iodo]benzene at 25℃; for 1h; | 91% |
- 201230-82-2
carbon monoxide
- 1585-16-6
2-chloromethyl-1,3,5-trimethylbenzene
- 4408-60-0
2-mesitylacetic acid
| Conditions | Yield |
|---|---|
| Stage #1: carbon monoxide With C28H22CoN4O6 In butan-1-ol at 60℃; under 760.051 Torr; for 2h; Glovebox; High pressure; Green chemistry; Stage #2: 2-chloromethyl-1,3,5-trimethylbenzene With tetra-(n-butyl)ammonium iodide; sodium hydroxide In butan-1-ol at 60℃; under 760.051 Torr; for 22h; Glovebox; High pressure; Green chemistry; regioselective reaction; | 82% |
- 1255911-42-2
C13H15Cl3O2
A
- 1255911-53-5
2,4,6-trimethylphenylacetic acid 2-deuterio-2,2-dichloroethyl ester
B
- 4408-60-0
2-mesitylacetic acid
| Conditions | Yield |
|---|---|
| With indium; deuterated ammonium chloride In tetrahydrofuran-d8; water-d2 at 20℃; for 40h; Reflux; chemoselective reaction; | A 14% B 76% |
- 77295-61-5
(2,2-dibromoethenyl)-2,4,6-trimethylbenzene
- 4408-60-0
2-mesitylacetic acid
| Conditions | Yield |
|---|---|
| Stage #1: 1,1-Dibrom-2-(2,4,6-trimethylphenyl)ethylen With n-butyllithium In tetrahydrofuran at 0℃; for 1.5h; Stage #2: With 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran for 2h; | 75% |
| Conditions | Yield |
|---|---|
| With (1,2-dimethoxyethane)dichloronickel(II); C15H27P*(x)BF4*H(1+); magnesium chloride; zinc In N,N-dimethyl-formamide at 20℃; under 760.051 Torr; Schlenk technique; | 49% |
| With samarium; chloro-trimethyl-silane; tetra-(n-butyl)ammonium iodide In acetonitrile at 20℃; under 760.051 Torr; for 2h; Electrochemical reaction; Cooling with ice; | 48% |
- 201230-82-2
carbon monoxide
- 1585-16-6
2-chloromethyl-1,3,5-trimethylbenzene
A
- 4408-60-0
2-mesitylacetic acid
B
- 4276-82-8
Mesitylessigsaeure-(2,4,6-trimethyl-benzylester)
| Conditions | Yield |
|---|---|
| iron pentacarbonyl; tetrabutylammonium sulfate In sodium hydroxide; toluene at 60℃; under 45600 Torr; for 26h; | A 37% B 11% C 5% |
- 50690-12-5
2-chloro-1-(2,4,6-trimethyl-phenyl)-ethanone
A
- 6682-69-5
5,7-dimethylindan-1-one
B
- 1667-01-2
2,4,6-Trimethylacetophenone
C
- 4408-60-0
2-mesitylacetic acid
| Conditions | Yield |
|---|---|
| With methyloxirane In water; acetonitrile for 6h; Irradiation; | A 25% B 22% C 32% |
- 138100-85-3
ethyl α-(phenylseleno) mesityl acetate
- 4408-60-0
2-mesitylacetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium tetrahydroborate; dithienylditelluride In ethanol for 0.0833333h; Ambient temperature; | 12% |
- 34688-71-6
mesitylacetonitrile
- 4408-60-0
2-mesitylacetic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid Erhitzen auf Siedetemperatur; | |
| With potassium hydroxide; ethylene glycol at 155℃; | |
| With potassium hydroxide; ethylene glycol |
| Conditions | Yield |
|---|---|
| With yellow ammonium sulfide at 200 - 220℃; im Druckrohr; Behandeln mit Kali; | |
| Multi-step reaction with 2 steps 1: diluted alkaline potassium permanganate / 0 °C 2: hydriodic acid; red phosphorus / 160 °C View Scheme |
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Specification
The Benzeneacetic acid,2,4,6-trimethyl-, with the CAS registry number 4408-60-0, is also known as 2,4,6-Trimethyl-a-toluic acid. It belongs to the product categories of Fine Chemical & Intermediates; Aromatic Phenylacetic Acids and Derivatives. Its EINECS number is 224-556-0. This chemical's molecular formula is C11H14O2 and formula weight is 178.23. What's more, its IUPAC name is 2-(2,4,6-trimethylphenyl)acetic acid.
Physical properties of Benzeneacetic acid,2,4,6-trimethyl- are: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 6.83; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 65.78; (8)ACD/KOC (pH 7.4): 1.05; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 51.84 cm3; (15)Molar Volume: 165.7 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Density: 1.075 g/cm3; (18)Flash Point: 210 °C; (19)Enthalpy of Vaporization: 58.48 kJ/mol; (20)Boiling Point: 312.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000219 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-chloro-1-(2,4,6-trimethyl-phenyl)-ethanone by irradiation. This reaction will need reagent propylene oxide and solvent acetonitrile, H2O with the reaction time of 6 hours. The yield is about 32%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so you should avoid contact with skin and eyes. You should not breathe dust.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C(=C1)C)CC(=O)O)C
(2)InChI: InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
(3)InChIKey: CQWMQAKKAHTCSC-UHFFFAOYSA-N