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| CAS No.: | 33499-42-2 |
|---|---|
| Name: | ETHYL 2,4-DIMETHYLBENZOATE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | 2,4-Dimethylbenzoicacid ethyl ester; |
| EINECS: | 251-544-2 |
| Density: | 1.01 g/cm3 |
| Boiling Point: | 244.6 °C at 760 mmHg |
| Flash Point: | 107 °C |
| Solubility: | Not miscible or difficult to mix with water. |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 2.48010 |
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Specification
The Benzoic acid, 2, 4-dimethyl-, ethyl ester, with the CAS registry number 33499-42-2, is also known as 2, 4-Dimethylbenzoic acid ethyl ester. It belongs to the product categories of Acids and Derivatives; Aromatic Esters. And its EINECS registry number is 251-544-2. This chemical's molecular formula is C11H14O2 and molecular weight is 178.23. What's more, its IUPAC name is Ethyl 2, 4-dimethylbenzoate. During using it, you should avoid contacting with skin and eyes. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact light, ignition source. Besides, you should ensure the work place is well-ventilated.
Physical properties about Benzoic acid, 2, 4-dimethyl-, ethyl ester are: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 348.39; (6)ACD/BCF (pH 7.4): 348.39; (7)ACD/KOC (pH 5.5): 2297.28; (8)ACD/KOC (pH 7.4): 2297.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 52.3 cm3; (15)Molar Volume: 176.3 cm3; (16)Polarizability: 20.73×10-24 cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 107 °C; (20)Enthalpy of Vaporization: 48.17 kJ/mol; (21)Boiling Point: 244.6 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25 °C.
Preparation of Benzoic acid, 2, 4-dimethyl-, ethyl ester: this chemical is prepared by 1, 5, 5-Trimethyl-8-methylene-6-oxo-bicyclo[2.2.2]oct-2-ene-2-carboxylic acid ethyl ester. The reaction needs solvent Methanol. The reaction time is 24 hours. The yield is about 34 %.
![The Benzoic acid, 2, 4-dimethyl-, ethyl ester can be obtained by 1, 5, 5-Trimethyl-8-methylene-6-oxo-bicyclo[2.2.2]oct-2-ene-2-carboxylic acid ethyl ester.](/UserFilesUpload/Preparation of Benzoic acid, 2, 4-dimethyl-, ethyl ester.jpg)
Uses of Benzoic acid, 2, 4-dimethyl-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce 2, 4-Bis(brommethyl)benzoesaeure-ethylester. This reaction needs reagents N-Bromosuccinimide and Azobis(isobutyronitrile). Meanwhile, it needs solvent CCl4. The reaction time is 1.5 hours. The yield is about 60 %.
![The Benzoic acid, 2, 4-dimethyl-, ethyl ester can be obtained by 1, 5, 5-Trimethyl-8-methylene-6-oxo-bicyclo[2.2.2]oct-2-ene-2-carboxylic acid ethyl ester.](/UserFilesUpload/Uses of Benzoic acid, 2, 4-dimethyl-, ethyl ester.jpg)
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1ccc(cc1C)C
(2) InChI: InChI=1/C11H14O2/c1-4-13-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
(3) InChIKey: RJYPOWRKMKNFHH-UHFFFAOYAR