Ethyl chrysanthemate

admin 5月 23rd, 2024 News

Structural formula of ethyl chrysanthemate

Structural formula

Business number	02C4
Molecular formula	C12H20O2
Molecular weight	196
label	None

Numbering system

CAS number:97-41-6

MDL number:MFCD00001304

EINECS number:202-579-7

RTECS number:GZ1727000

BRN number:2045740

PubChem number:24902026

Physical property data

1. Properties: colorless or light yellow transparent liquid.

2. Density (g/mL, 20?): 0.906

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

4. Melting point (ºC): 178?179

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 1.33kPa): 112

7. Refractive index: 1.459?1.461

8. Flash point (ºC): 84

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V /V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, soluble in ethanol, methanol, acetone , benzene, toluene and other organic solvents.

Toxicological data

1. Acute toxicity: Rat oral LD50: 2600mg/kg; Rat inhalation LC: >1600mg/m3; Mouse oral LD50: 2600mg/kg; Mouse inhalation LC: >1600mg/m3; Mouse skin contact LD50 :>5mg/kg; Guinea pig oral LD50: 1900mg/kg; Mammalian inhalation LC50: >1600mg/m3; 2. Mutagenicity: Gene conversion and mitotic recombination test: Saccharomyces cerevisiae, 1pph;

Ecological data

None

Molecular structure data

1. Molar refractive index: 58.96

2. Molar volume (cm³/mol): 197.9

3. Isotonic specific volume (90.2K ): 482.6

4. Surface tension (dyne/cm): 35.3

5. Polarizability (10-24cm3)??23.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 260

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

Storage method

None

Synthesis method

Diazoacetate method
Add 2,5-dimethyl-2,4-hexadiene into the reaction bottle, use copper powder with a diene dosage of 59/6 as a catalyst, and then add a little Hydroquinone is an antioxidant. Heat it to 120°C under nitrogen. Under rapid stirring, drop the methyl diazoacetate solution. N₂ will be released during the dropwise addition. Control the reaction speed and add dropwise. After completion, continue stirring for 0.5 hours, cool, and distill away the excess diene. Then increase the vacuum degree to evaporate the methyl chrysanthemate. The recovered diene can be recycled. Use ethyl diazoacetate instead of methyl diazoacetate to obtain ethyl chrysanthemate.