Isobutyl salicylate
Structural formula
| Business number | 01XN |
|---|---|
| Molecular formula | C11H14O3 |
| Molecular weight | 194.23 |
| label |
2-Methylpropyl 2-Hydroxybenzoate, Isobutyl ortho-hydroxybenzoate, 2-hydroxy benzoic acid 2-methyl propyl, O-hydroxy benzoic acid isobutyl, artificial flavors |
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.