Ethyl 3-methyl-3-phenylglycidate

Reported in EPA TSCA Inventory.

The Ethyl 3-methyl-3-phenylglycidate, with the CAS registry number 77-83-8, is also known as 3-Methyl-3-phenyl glycidic acid ethyl ester. It belongs to the classification code of Mutation Data . Its EINECS registry number is 201-061-8. This chemical's molecular formula is C₁₂H₁₄O₃ and molecular weight is 206.24. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-methyl-3-phenyloxirane-2-carboxylate. It should be stored in a cool, dry and well-ventilated place. Because of its pleasant taste and aroma, it finds use in the fragrance industry, in artificial flavors, and in cosmetics. Its end applications include perfumes, soaps, beauty care products, detergents, pharmaceuticals, baked goods, candies, ice cream, and others.

Physical properties about Ethyl 3-methyl-3-phenylglycidate are: (1)ACD/LogP: 1.655; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.66; (6)ACD/BCF (pH 7.4): 10.66; (7)ACD/KOC (pH 5.5): 189.29; (8)ACD/KOC (pH 7.4): 189.29; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.83 Å²; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 55.47 cm³; (15)Molar Volume: 181.009 cm³; (16)Polarizability: 21.99×10^-24cm³; (17)Surface Tension: 39.792 dyne/cm; (18)Density: 1.139 g/cm³; (19)Flash Point: 109.371 °C; (20)Enthalpy of Vaporization: 51.185 kJ/mol; (21)Boiling Point: 273.5 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25 °C.

Preparation of Ethyl 3-methyl-3-phenylglycidate: this chemical can be prepared by chloroacetic acid ethyl ester with 1-phenyl-ethanone. This reaction needs reagent sodium ethoxide and solvent diethyl ether at ambient temperature. The reaction time is 1 hour.

Uses of Ethyl 3-methyl-3-phenylglycidate: it is used to produce other chemicals. For example, it can react with guanidine; nitrate to get 2-guanidino-3-phenylbutanoic acid. The reaction occurs with reagent sodium ethoxide and solvent ethanol at temperature of 25 °C. The reaction time is 14 hours. The yield is 65 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes and it is flammable. It is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In addition, you should keep away from sources of ignition. In case of contacting 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(OCC)C2OC2(c1ccccc1)C
(2) InChI: InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
(3) InChIKey: LQKRYVGRPXFFAV-UHFFFAOYSA-N

The toxicity data is as follows: