Name: 3-OXO-3-M-TOLYL-PROPIONIC ACID ETHYL ESTER
SKU: 33166-79-9

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Basic Information

Molecular Structure:
CAS No.:	33166-79-9
Name:	3-OXO-3-M-TOLYL-PROPIONIC ACID ETHYL ESTER
Article Data:	25

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