Benzenepropanoic acid,2-methyl-b-oxo-, ethyl ester supplier

Name
3-OXO-3-O-TOLYL-PROPIONIC ACID ETHYL ESTER
EINECS
CAS No. 51725-82-7
Article Data36
CAS DataBase
Density 1.084 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₄O₃
Boiling Point 287.4 °C at 760 mmHg
Molecular Weight 206.241
Flash Point 122.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 43.37000
LogP 2.13090

Benzenepropanoic acid,2-methyl-b-oxo-, ethyl ester 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

Product Name

3-OXO-3-O-TOLYL-PROPIONIC ACID ETHYL ESTER

Benzenepropanoic acid,2-methyl-b-oxo-, ethyl ester Specification

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