MONO-ETHYL SUCCINATE

The Butanedioic acid, 1-ethyl ester, with the CAS registry number 1070-34-4, is also known as Monoethyl succinate. It belongs to the product categories of C₆ to C₇; Carbonyl Compounds; Esters. Its EINECS number is 213-973-3. This chemical's molecular formula is C₆H₁₀O₄ and molecular weight is 146.14. What's more, its systematic name is 4-ethoxy-4-oxobutanoic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxides.

Physical properties of Butanedioic acid, 1-ethyl ester are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.76; (4)ACD/LogD (pH 7.4): -2.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 2.95; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 52.6 Å²; (12)Index of Refraction: 1.44; (13)Molar Refractivity: 33.18 cm³; (14)Molar Volume: 125.6 cm³; (15)Surface Tension: 40.6 dyne/cm; (16)Density: 1.162 g/cm³; (17)Flash Point: 106.2 °C; (18)Enthalpy of Vaporization: 54.54 kJ/mol; (19)Boiling Point: 257.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00432 mmHg at 25°C.

Preparation: this chemical can be prepared by succinic acid diethyl ester at the ambient temperature. This reaction will need reagent NaOH, 0.01 M phosphate buffer with the reaction time of 0.25 hours. The yield is about 86%.

Uses of Butanedioic acid, 1-ethyl ester: it can be used to produce 3-chlorocarbonyl-propionic acid ethyl ester by heating. It will need reagent SOCl₂ and solvent CH₂Cl₂. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)OCC
(2)InChI: InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
(3)InChIKey: LOLKAJARZKDJTD-UHFFFAOYSA-N