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| CAS No.: | 33166-79-9 |
|---|---|
| Name: | 3-OXO-3-M-TOLYL-PROPIONIC ACID ETHYL ESTER |
| Molecular Structure: | |
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| Formula: | C12H14O3 |
| Molecular Weight: | 206.241 |
| Synonyms: | Aceticacid, m-toluoyl-, ethyl ester (8CI);3-Oxo-3-(m-tolyl)propionic acid ethyl ester;Ethyl 2-(3-methylbenzoyl)acetate;Ethyl 3-methylbenzoylacetate;Ethyl3-oxo-3-(m-tolyl)propanoate;Ethylm-methylbenzoylacetate;Ethyl m-toluoylacetate;Ethyl 3-oxo-3-(m-tolyl)propionate;Ethyl 3-(3-methylphenyl)-3-oxopropanoate; |
| Density: | 1.084 g/cm3 |
| Boiling Point: | 293.1 °C at 760 mmHg |
| Flash Point: | 125.4 °C |
| PSA: | 43.37000 |
| LogP: | 2.13090 |
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Specification
The Benzenepropanoic acid, 3-methyl-β-oxo-, ethyl ester, with the CAS registry number 33166-79-9, is also known as 3-Oxo-3-(m-tolyl)propionic acid ethyl ester. It belongs to the product categories of C12 to C13; Carbonyl Compounds; Esters. This chemical's molecular formula is C12H14O3 and molecular weight is 206.24. What's more, its systematic name is ethyl 3-(3-methylphenyl)-3-oxopropanoate. It should be sealed and stored in a cool and dry place. It should be protected from strong oxidants. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of Benzenepropanoic acid, 3-methyl-β-oxo-, ethyl ester are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.77; (6)ACD/BCF (pH 7.4): 34.68; (7)ACD/KOC (pH 5.5): 441.36; (8)ACD/KOC (pH 7.4): 440.28; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 56.77 cm3; (15)Molar Volume: 190.2 cm3; (16)Polarizability: 22.5×10-24cm3; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 1.084 g/cm3; (19)Flash Point: 125.4 °C; (20)Enthalpy of Vaporization: 53.26 kJ/mol; (21)Boiling Point: 293.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00177 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(ccc1)C)CC(=O)OCC
(2)InChI: InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
(3)InChIKey: LLFKVNDSLHMEQC-UHFFFAOYSA-N