DIETHYL 2-(PHENYLETHYL)MALONOATE

The CAS register number of Propanedioic acid,2-(2-phenylethyl)-, 1,3-diethyl ester is 6628-68-8. It also can be called as Diethyl2-phenethylmalonate and the systematic name about this chemical is diethyl (2-phenylethyl)propanedioate. The molecular formula about this chemical is C₁₅H₂₀O₄ and the molecular weight is 264.32.

Physical properties about Propanedioic acid,2-(2-phenylethyl)-, 1,3-diethyl ester are: (1)ACD/LogP: 3.25; (2)ACD/LogD (pH 5.5): 3.25; (3)ACD/LogD (pH 7.4): 3.25; (4)ACD/BCF (pH 5.5): 173.48; (5)ACD/BCF (pH 7.4): 173.48; (6)ACD/KOC (pH 5.5): 1394.67; (7)ACD/KOC (pH 7.4): 1394.66; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 52.6 Å²; (11)Index of Refraction: 1.497; (12)Molar Refractivity: 71.74 cm³; (13)Molar Volume: 245.1 cm³; (14)Polarizability: 28.44x10^-24cm³; (15)Surface Tension: 38.1 dyne/cm; (16)Density: 1.078 g/cm³; (17)Flash Point: 171.3 °C; (18)Enthalpy of Vaporization: 60.16 kJ/mol; (19)Boiling Point: 356.4 °C at 760 mmHg; (20)Vapour Pressure: 2.93E-05 mmHg at 25 °C.

Preparation: this chemical can be prepared by vinylbenzene and chloromalonic acid diethyl ester. This reaction will need reagent of tributylstannane, azobis(isobutyronitrile) and solvent of toluene. The reaction time is 30 min with ambient temperature and irradiation. The yield is about 50%.

Uses of Propanedioic acid,2-(2-phenylethyl)-, 1,3-diethyl ester: it can be used to produce phenethyl-malonic acid. This reaction will need reagent of KOH and solvent of ethanol. The reaction time is 4 hours with reaction temperature of 0 - 20 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of 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)OCC)CCc1ccccc1
(2)InChI: InChI=1/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
(3)InChIKey: LMFLGETWXFOVMQ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
(5)Std. InChIKey: LMFLGETWXFOVMQ-UHFFFAOYSA-N