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CAS No.: | 77-83-8 |
---|---|
Name: | Ethyl 3-methyl-3-phenylglycidate |
Article Data: | 25 |
Molecular Structure: | |
Formula: | C12H14O3 |
Molecular Weight: | 206.241 |
Synonyms: | Hydrocinnamicacid, a,b-epoxy-b-methyl-, ethyl ester (7CI,8CI);Oxiranecarboxylic acid, 3-methyl-3-phenyl-,ethyl ester (9CI);3-Methyl-3-phenylglycidic acid ethyl ester;Ethyl methylphenylglycidate;Ethyl a,b-epoxy-b-methylhydrocinnamate;Strawberry aldehyde; |
EINECS: | 201-061-8 |
Density: | 1.139 g/cm3 |
Boiling Point: | 273.5 °C at 760 mmHg |
Flash Point: | 109.371 °C |
Appearance: | clear yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 10-36/37/38 |
Safety: | 16-26-36/37/39 |
Transport Information: | UN 1993 3/PG 3 |
PSA: | 38.83000 |
LogP: | 1.86370 |
Conditions | Yield |
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Stage #1: ethyl dibromoacetate; acetophenone With samarium diiodide In tetrahydrofuran at 20℃; for 2h; Stage #2: With potassium hexamethyldisilazane In tetrahydrofuran; toluene | 90% |
Conditions | Yield |
---|---|
With potassium n-butoxide | 88% |
With sodium hydride In acetonitrile; mineral oil at 50 - 80℃; optical yield given as %de; | 64% |
With sodium ethanolate Erhitzen auf 100grad; |
fraeseol
Conditions | Yield |
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With potassium carbonate | 80% |
2-chloro-3-hydroxy-3-phenyl-butyric acid ethyl ester
fraeseol
Conditions | Yield |
---|---|
With potassium carbonate | 78% |
Conditions | Yield |
---|---|
methyltrioxorhenium(VII) at 50 - 60℃; for 72h; | 57% |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 86 percent / zinc chloride/silver acetate/bronze-coloured C8K / tetrahydrofuran / 0.33 h / -78 °C 2: 80 percent / K2CO3 View Scheme | |
Multi-step reaction with 2 steps 1: 90 percent / zinc chloride/silver acetate/bronze-coloured C8K / tetrahydrofuran / 0.67 h / -20 °C 2: 78 percent / K2CO3 View Scheme |
ethyl (E)-3-phenylbut-2-enoate
fraeseol
Conditions | Yield |
---|---|
With 2-Ethylhexanoic acid; C36H40F6MnN6O6S2; dihydrogen peroxide In acetonitrile at 0℃; for 1h; Reagent/catalyst; enantioselective reaction; | 55 %Spectr. |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.5 h / 20 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: C36H40F6MnN6O6S2; 2-Ethylhexanoic acid; dihydrogen peroxide / acetonitrile / 1 h / 0 °C View Scheme |
fraeseol
Conditions | Yield |
---|---|
With formic acid; triethylamine; Pd0-EnCatTM In ethyl acetate at 23℃; for 24h; | 94% |
fraeseol
2-Hydroxy-3-phenyl-3-butensaeureaethylester
Conditions | Yield |
---|---|
With perchloric acid In benzene at 80℃; for 0.5h; Inert atmosphere; | 93% |
With Nafion-H In dichloromethane Heating; | 70% |
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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:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | oral | 4050mg/kg (4050mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: OTHER CHANGES | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
rat | LD50 | oral | 5470mg/kg (5470mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |