Ethyl 3-methyl-3-phenyloxiranecarboxylate Ethyl 3-methyl-3-phenylglycidate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:77-83-8

MDL number:MFCD00022338

EINECS number:201-061-8

RTECS number:MW5250000

BRN number:12299

PubChem number:24901091

Physical property data

1. Properties: colorless or light yellow transparent liquid

2. Density (g/mL, 25/4℃): 1.086-1.112

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): Uncertain

5. Boiling point (ºC, normal pressure ): 272-275℃

6. Boiling point (ºC, 5.2kPa): 147-149℃ (1.6KPa)

7. Refractive index: 1.504-1.513

8. Flash point (ºC): 110℃

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

17. The upper explosion limit (%, V/V): Uncertain

18. The lower explosion limit (%, V/V): Uncertain

19. Solubility: Soluble in 3 times the volume of 60% ethanol, soluble in ether and chloroform, and can be mixed with diethyl phthalate, benzyl It is miscible with benzoic acid and almost insoluble in glycerin and water.

Toxicological data

1. Acute toxicity

Rat caliber LD50: 5470mg/kg; pig caliber LDLO: 4050 mg/kg

2. Other multi-dose toxicity data

Rat caliber LD50: 182 mg/kg/2Y-C

3. Teratogenicity

Hamster.Nest: 50mg/L; Hamster ovary: 16mg/L;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 55.46

2. Molar volume (cm³/mol): 181.0

3. Isotonic specific volume (90.2K): 454.6

4. Surface tension (dyne/cm): 39.7

5. Polarizability (10^-24cm³): 21.98

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 38.8

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 245

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Stored in a cool, dry place and not stacked in the open.

Synthesis method

1. This product is not artificially synthesized. It is produced by the condensation of acetophenone and ethyl chloroacetate in the presence of sodium ethoxide, that is, through the Claisen reaction. Based on acetophenone, the yield is about 40%.

2.From acetophenone and ethyl chloroacetate in sodium ethoxide or sodium amide It is obtained by condensation in the presence of water, neutralization, water washing, separation and vacuum distillation.

Purpose

1. This product has a strong bayberry fragrance and is usually used as a raw material for blending bayberry essence after dilution. It is also used in cosmetics. When blending flower essence stains for cosmetics such as roses, hyacinths and cyclamen, Adding a small amount of this product can produce special effects.

2.Used to prepare fruit-based food flavors such as cherries, grapes, apples, and strawberries. The amount used in gum candies is 470mg/kg; in soft drinks, it is 5.6mg/kg; 21mg/kg in candies; 18mg/kg; 13mg/kg in pudding; 6.7mg/kg in cold drinks span>.