Isobutyl 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:87-19-4

MDL number:MFCD00020035

EINECS number:201-729-9

RTECS number:VO4320000

BRN number:None

PubChem number:24900924

Physical property data

1. Appearance: colorless liquid, with aroma similar to holly and orchid, bitter taste

2. Density (g/mL, 25/4℃): 1.0639

3. Relative density (25℃, 4℃): 1.0597

4. Melting point (ºC): 5.9

5. Boiling point (ºC, normal pressure): 261

6. Refractive index at room temperature (n²⁵): 1.5069

7. Refractive index (n/20D): 1.5087

8. Flash point (ºC): 12l

9. Specific optical 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

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/ Log value of the distribution coefficient (water): Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Insoluble in water and glycerol. Slightly soluble in propylene glycol. Use 1:9 to dissolve in -90% ethanol; use 1:(1-2) to dissolve in 90% ethanol

Toxicological data

1. Acute toxicity

Mouse caliber LD50: 2900mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 53.76

2. Molar volume (cm³/mol): 175.6

3. Isotonic specific volume (90.2K): 443.8

4. Surface tension (dyne/cm): 40.7

5. Polarizability (10^-24cm³): 21.31

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 4

6.   Topological molecular polar surface area (TPSA): 46.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity : 189

10. The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units :1

Properties and stability

Colorless to light yellow liquid. It has a delicate aroma of clove and orchid, with a sweet taste. Soluble in ethanol, most non-volatile oils and mineral oils, almost insoluble in propylene glycol, insoluble in glycerol and water.

Storage method

This product should be kept sealed, dry and protected from light.

Synthesis method

Esterification method is mainly used. It is obtained by using salicylic acid and isobutanol as raw materials, performing a direct esterification reaction in the presence of a sulfuric acid catalyst, and then neutralizing, washing, and distilling.

Purpose

Ester synthetic fragrances. It is mainly used as a blending spice for orchids, carnations, clover, fougere and other flavors.