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| CAS No.: | 51725-82-7 |
|---|---|
| Name: | 3-OXO-3-O-TOLYL-PROPIONIC ACID ETHYL ESTER |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C12H14O3 |
| Molecular Weight: | 206.241 |
| Synonyms: | Ethyl2-(2-methylbenzoyl)acetate;Ethyl 2-methylbenzoylacetate;Ethyl3-(2-methylphenyl)-3-oxopropanoate;Ethyl o-methylbenzoylacetate;Ethylo-toluoylacetate;Benzenepropanoic acid, 2-methyl-β-oxo-, ethyl ester;Ethyl 3-(2-methylphenyl)-3-oxopropanoate;ethyl 3-oxo-3-o-tolylpropanoate;3-Oxo-3-(2-tolyl)propionic acid ethyl ester;Ethyl (2-methylbenzoyl)acetate; |
| Density: | 1.084 g/cm3 |
| Boiling Point: | 287.4 °C at 760 mmHg |
| Flash Point: | 122.4 °C |
| PSA: | 43.37000 |
| LogP: | 2.13090 |
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Specification
The Benzenepropanoic acid,2-methyl-b-oxo-, ethyl ester, with the CAS registry number 51725-82-7, has the systematic name of ethyl 3-(2-methylphenyl)-3-oxopropanoate. It belongs to the following product categories: C12 to C63; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C12H14O3.
The characteristics of Benzenepropanoic acid,2-methyl-b-oxo-, ethyl ester are as followings: (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): 440.29; (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: 122.4 °C; (20)Enthalpy of Vaporization: 52.66 kJ/mol; (21)Boiling Point: 287.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00248 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccccc1C)CC(=O)OCC
(2)InChI: InChI=1/C12H14O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
(3)InChIKey: UNULPFKXRJPSCO-UHFFFAOYAT