Isoamyl salicylate
Structural formula
| Business number | 01XP |
|---|---|
| Molecular formula | C12H16O3 |
| Molecular weight | 208.25 |
| label |
Isoamyl salicylate, Isoamyl ortho-hydroxybenzoate, Isoamyl 2-hydroxybenzoate, Isoamyl Liu, Isopentyl salicylate, Isoamyl o-hydroxybenzoate, 3-Methylbutyl 2-hydroxybenzoate, artificial flavors, Multifunctional solvent |
Numbering system
CAS number:87-20-7
MDL number:MFCD00020037
EINECS number:201-730-4
RTECS number:VO4375000
BRN number:2580465
PubChem number:24900852
Physical property data
1. Properties: colorless liquid, sometimes slightly yellow, with a fragrance similar to clover and orchid.
2. Relative density (d204) : 1.047~1.053 (25℃)
3. Boiling point (ºC , normal pressure): 278
4. Boiling point (ºC, 1.995kPa): 151~152
5. Refractive index (20ºC): 1.505~1.508
6. Flash point (ºC): >110
7. Solubility: soluble in ethanol and ether, insoluble in water and glycerin.
Toxicological data
1. Acute toxicity: rat caliber LD50: 3300mg/kg; pig caliber LD50: 2480mg/kg;
2. Reproductive toxicity: rat caliber TDL0: 12600 mg/kgSEX/DURATION
p>
3. Other multiple dose toxicity data: rat caliber TDL0: 43mg/kg/13W-C
4. Irritating to eyes, skin, and mucous membranes.
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 58.39
2. Molar volume (cm3/mol): 192.1
3. Isotonic specific volume (90.2K): 483.6
4. Surface tension (dyne/cm): 40.1
5. Polarizability (10-24cm3): 23.15
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 5
5. Number of tautomers: 4
6. Topological molecule polar surface area 46.5
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 201
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
1. The acid value is <1.0, and it has a strong herbal aroma, which is sweet and somewhat bean and woody. Long lasting fragrance. Flammable.
2. Found in burley tobacco leaves.
Storage method
This product should be kept sealed, dry and protected from light.
Synthesis method
1. Mainly adopt esterification method. It is obtained by using salicylic acid and isoamyl alcohol as raw materials, performing a direct esterification reaction in the presence of a sulfuric acid catalyst, and then neutralizing, washing and distilling. It can also be extracted from fusel oil.
2. Tobacco: BU, 14.
Purpose
1. Preparation of soap and daily cosmetic essence; used for blending of orchids, carnations, clover and other essences; also used as “Orchidee” and “Trefol” fixatives. Product quality: content ≥99%. Also used as solvent.
2. Used in carnation, hyacinth, orchid, clover, fu exotic flavor blending spices. Also used as food flavorings such as fruity flavors. Mainly used in the production of valeronitriles and various floral flavors.
3. It is also used in medicine and can be used in food.
