Isobornyl acetate Isobornyl acetate
Structural formula
| Business number | 03JN |
|---|---|
| Molecular formula | C12H20O2 |
| Molecular weight | 196.29 |
| label |
1,7,7-Trimethylbicyclo[2,2,1]hept-2-ol acetate, Isobornyl acetate, Isobornyl acetate, aroma chemicals, food additives, Flavor enhancer |
Numbering system
CAS number:125-12-2
MDL number:MFCD00135943
EINECS number:204-727-6
RTECS number:NP7350000
BRN number:None
PubChem number:24900676
Physical property data
1. Properties: colorless liquid, has the same aroma as bornyl acetate, and is more refreshing.
2. Melting point: 29℃
3. Boiling point: 220-224℃
4. Relative density: 0.978 (20/4℃)
5. Refractive index: 1.463-1.465
6. Solubility: Soluble in three volumes of 70% ethanol, miscible with 95% ethanol; miscible with ether, insoluble in water and glycerin
Toxicological data
Acute toxicity data
Mouse oral LD50: 9 mg/kg
Ecological data
None
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 58.25
2. Molar volume (cm3/mol): 209.5
3. Isotonic specific volume (90.2K): 503.4
4. Surface tension (dyne/cm): 33.3
5. Polarizability (10-24cm3): 23.09
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 3.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 2
5. Number of tautomers:
6. Topological molecular polar surface area (TPSA): 26.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 270
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 3
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters Number: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
Basic properties: mostly used in daily chemical products.
Storage method
Packed in iron drums and stored in a cool and ventilated place. Keep away from heat sources and fire.
Synthesis method
Brief description of the production method: react glacial acetic acid with camphor in the presence of sulfuric acid; or obtain it by heating isoborneol and glacial acetic acid to 40-50°C in the presence of a small amount of sulfuric acid. In industry, turpentine is generally used as raw material.Carry out fractionation, and cut the fraction with a boiling range of 156-161°C (mainly α-pinene) for isomerization to generate camphene, which is then reacted with glacial acetic acid to generate isobornyl acetate, which is washed with water and distilled. Get the finished product. Industrial products contain isobornyl acetate ≥97%. The free acid contains less than 0.1% isobornyl acetate. Each ton of product consumes 400kg of 98.5% glacial acetic acid and 1070kg of turpentine.
Purpose
Uses: spices. It is commonly used as a flavoring agent for daily chemicals, such as soap, talcum powder, toilet water, air spray, etc.
