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%.