Octyl Acetate Octyl 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:112-14-1

MDL number:MFCD00009562

EINECS number:203-939-6

RTECS number:AJ1400000

BRN number:1754554

PubChem number:24898017

Physical property data

1. Properties: colorless liquid with fruity aroma.

2. Relative density (g/mL, 20/4℃): 0.8675

3. Relative density (25℃, 4℃): 0.8630

4. Melting point (ºC): -38.5

5. Boiling point (ºC, normal pressure): 211.3

6. Refractive index at room temperature (n²⁵) ：1.4180

7. Refractive index (n20ºC): 1.4192

8. Flash point (ºC): 86

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): Undetermined

12 . Saturated vapor pressure (kPa, 20 ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: soluble in alcohol, ether, Hydrocarbons and other solvents, slightly soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: 3000 mg/kg; rabbit dermal 3300 mg/kg

2. Skin and eye irritation: rabbit skin 500mg/24H, slight stimulation.

Ecological data

No harm to water.

Molecular structure data

1. Molar refractive index: 50.15

2. Molar volume (cm³/mol): 197.0

3. Isotonic specific volume (90.2K ): 454.7

4. Surface tension (dyne/cm): 28.3

5. Polarizability (10^-24cm³): 19.88

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors:0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 8

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9 .Complexity: 110

10. Number of isotope atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain atomic configuration Number of centers: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent Number of key units: 1

Properties and stability

Soluble in 4 volumes of 70% ethanol and grease, acid value <1.0. It has a slightly floral and refreshing waxy aroma. It has a floral fragrance like jasmine grandiflorum and iris, and a fruity fragrance like apple and sweet orange. It has orange blossom, jasmine, rose aftertaste, and woody undertones. Fragrance retention is poor. Avoid contact with strong oxidants and strong alkali.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the esterification of octanol and acetic acid. Stir 32.5kg octanol, 16kg acetic acid, 19kg benzene and 250g sulfuric acid evenly. Heat for esterification. After recovering about 13kg of benzene, cool it to below 30°C, wash it with 5% sodium carbonate solution to remove the acidity, and then wash it with water. Dry with anhydrous sodium carbonate for more than 24 hours, then conduct fractional distillation, and collect the 210-215°C fraction as n-octyl acetate.

2.Obtained from n-octanol and acetic anhydride through acid-catalyzed esterification.

Purpose

1. Used as a solvent for high boiling point solvents, flavorings, resins, and coatings.

2.It is found in a variety of natural essential oils, so it has long been used in fragrance formulations. Because it has a slightly floral aroma and a more prominent waxy and green aroma, it is used in food beverages, fruity berries, stone fruits, and brandy wine. Used as soap flavor, detergent flavor, perfume flavor, cream flavor, etc.