Diethyl acetylmalonate

The Diethyl acetylmalonate, with CAS registry number 570-08-1, has the systematic name of diethyl acetylpropanedioate. And its IUPAC name is diethyl 2-acetylpropanedioate. Besides this, it is also called propanedioic acid, 2-acetyl-, diethyl ester. The chemical formula of this chemical is C₉H₁₄O₅.

Physical properties of Diethyl acetylmalonate: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 18.74; (6)ACD/BCF (pH 7.4): 15.53; (7)ACD/KOC (pH 5.5): 283.36; (8)ACD/KOC (pH 7.4): 234.82; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 69.67 Å²; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 47.28 cm³; (15)Molar Volume: 181.5 cm³; (16)Polarizability: 18.74×10^-24cm³; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.113 g/cm³; (19)Flash Point: 99 °C; (20)Enthalpy of Vaporization: 46.87 kJ/mol; (21)Boiling Point: 232 °C at 760 mmHg; (22)Vapour Pressure: 0.0605 mmHg at 25°C.

Preparation: this chemical can be prepared by malonic acid diethyl ester and acetyl chloride. This reaction will need reagent magnesium.

Uses of Diethyl acetylmalonate: it can be used to produce (1-hydroxy-ethyl)-malonic acid diethyl ester. This reaction will need reagents NaBH₄, AcOH. The reaction time is 1.5 hour(s) with reaction temperature of 0 - 20 ℃. The yield is about 54%.

When you are using this chemical, please be cautious about it as the following:
The Diethyl acetylmalonate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)C)C(=O)OCC
(2)InChI: InChI=1/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
(3)InChIKey: SQAUUQRBOCJRCW-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
(5)Std. InChIKey: SQAUUQRBOCJRCW-UHFFFAOYSA-N