Isobornyl acetate Isobornyl acetate

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: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.