α-(trichloromethyl)benzyl acetate
Structural formula
| Business number | 0222 |
|---|---|
| Molecular formula | C10H9Cl3O2 |
| Molecular weight | 267.54 |
| label |
Crystal Rose; Trichloromethylbenzyl Acetate, Crystal Rose, Acid trichloromethyl methyl benzene, artificial flavors |
Numbering system
CAS number:90-17-5
MDL number:MFCD00000804
EINECS number:201-972-0
RTECS number:AJ8375000
BRN number:None
PubChem number:24857523
Physical property data
1. Properties: colorless or white crystal. Has a faint rose aroma.
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 88-88
5. Boiling point (ºC, normal pressure): 280-282
6. Boiling point (ºC, 5.2kPa) : Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): 88℃
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12 . Saturated vapor pressure (kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
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15. Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Insoluble in water, soluble in ethanol .
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 61.35
2. Molar volume (cm3/mol): 193.6
3. Isotonic specific volume (90.2K) : 497.2
4. Surface tension (dyne/cm): 43.4
5. Polarizability (10-24cm3): 24.32
1. Purpose
Spice, preparationRose, bay leaves and other scented flavors are used in cosmetics and soap flavors; they are also used as fixatives.
Preparation or source: Use benzaldehyde and chloroform as raw materials, react in an alkaline solution to generate α-(chloroform) benzyl alcohol, and then react with acetyl chloride or acetic anhydride.
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.5
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 219
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
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
Storage method
This product should be stored in a sealed, cool, dry place. Packed in tin cans or iron drums.
Synthesis method
Using benzaldehyde and chloroform as raw materials, react in an alkaline solution to generate α-(chloroform) benzyl alcohol, which is then reacted with acetyl chloride or acetic anhydride.
Purpose
1. Spices, used to prepare rose, fragrant leaf and other fragrances, used in cosmetics and soap flavors; also used as fixatives.
2. This product can only be used for the preparation of cosmetics and daily chemical fragrances, and cannot be used as credit fragrances.
