musk ambrette musk ambrette

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:83-66-9

mdl number:mfcd00024268

einecs number:201-493-7

rtecs number:bz8575000

brn number:none

pubchem id:none

physical property data

1. properties: light yellow flaky crystals.

2. density (g/ml, 25/4℃): not determined3. relative vapor density (g/ml, air=1): not determined4. melting point (ºc): 84-86℃

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 5.2kpa): 185℃ (2.13kpa) 7. refractive index: undetermined 8. flash point (ºc): 65℃ 9. specific rotation (º): not determined 10. autoignition point or ignition temperature (ºc): undetermined 11. vapor pressure (kpa, 25ºc): not determined 12. saturated vapor pressure (kpa, 60ºc): not determined 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) partition coefficient: undetermined 17 . explosion upper limit (%, v/v): undetermined 18. explosion lower limit (%, v/v): undetermined 19. solubility: soluble in ether, methanol, slightly soluble in ethanol, insoluble in water

toxicological data

1. acute toxicity:

rat caliber ld50: 339mg/kg;

rabbit skin ld50: >2mg/kg;

2. nerve toxicity:

rabbit skin test: 500 mg/24hreaction;

3. other multiple dose toxicity:

rat caliber tdl0: 10500 mg/kg/12w -c; rat skin tdl0: 6750 mg/kg/90d-i;

4. teratogenicity

ecological data

none yet

molecular structure data

1. molar refractive index: 69.23

2. molar volume (cm³/mol): 220.0

3. isotonic specific volume (90.2k ): 560.5

4. surface tension (dyne/cm): 42.0

5. polarizability (10^-24cm³): 27.44

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.6

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 101

7. number of heavy atoms: 19

8. surface charge: 0

9. complexity: 355

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

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

light yellow flake crystal. has an elegant musky aroma.

storage method

store sealed in a cool, dry place.

synthesis method

using m-cresol as raw material, it is methylated with dimethyl sulfate to generate m-cresol methyl ether. then, m-cresol methyl ether reacts with isobutylene or tert-butyl alcohol to generate tert-butylmethoxytoluene, which is finally obtained by nitration.

purpose

it is mainly used as a fixative in the preparation of various spices and essences, especially suitable for high-end perfumes. the dosage in some perfumed products is: soap 0.03-0.2%, detergent 0.003-0.02, perfume 0.2-2.0%, balm and lotion 0.01-0.07%.