Isoamyl salicylate

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: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

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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.