Musk ambrette Musk ambrette
Structural formula
| Business number | 01U6 |
|---|---|
| Molecular formula | C12H16N2O5 |
| Molecular weight | 268.27 |
| label |
4-Methyl-1-tert-butyl-2-methoxy-3,5-dinitrobenzene, 2,6-dinitro-3-methoxy-4-tert-butyltoluene, sunflower musk, 4-methyl-1-tert-butyl-2-methoxy 3,5-dinitrophenyl, 2,6 – dinitro -3 – methoxy -4 – tert-butyl toluene, Kuizi musk, artificial flavors |
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%.