Dodecyl acetate Dodecyl 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:112-66-3

MDL number:MFCD00008973

EINECS number:203-995-1

RTECS number:AH3525000

BRN number:None

PubChem number:24893660

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.860～0.865

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC):: Undetermined

5. Boiling point (ºC, normal pressure): 257

6. Boiling point (ºC, 1.2kPa): 139～ 140

7. Refractive index: 1.432～1.436

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, ºC): Not determined

12. Saturated vapor pressure (kPa, 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: Insoluble in water, soluble in ethanol, etc. Organic flux

Toxicological data

1. Irritation: Rabbit transdermal: standard Drez eye dye test, 500mg/24H, mild irritation.

2. Acute toxicity: Rat oral administration LD50mg/kg

3. If a 20% concentration of petroleum jelly paste was used in a two-day closed skin contact test on the human body, no irritation was found. phenomena and sensitization reactions.

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 71.78

2. Molar volume (cm³/mol): 268.1

3. Isotonic specific volume (90.2K): 632.6

4. Surface tension (dyne/cm): 30.9

5. Polarizability (10^-24cm³): 28.45

Calculate 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: 12

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 155

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Colorless liquid. It has an ester-based waxy aroma, a light and ester-sweet waxy aroma, and a soft floral aroma that is better than the corresponding aldehyde aroma. It has been widely used in the formulations of various flavors over the past century.

Storage method

Pack in galvanized iron buckets and store in a cool place.

Synthesis method

1. Naturally found in angelica oil, oranges, tangerines, melons and apples.

2. The most common method is sulfuric acid-catalyzed reflux esterification of dodecanol and acetic acid. Or it can be acylated with acetic anhydride instead of acetic acid.

3.It is obtained by reacting carene and acetic anhydride in the presence of zinc chloride.

Purpose

1. Cheap ester lipid wax fragrance raw materials can be used as solvents, diluents or mixtures in low-end fragrance formulas. Because it has stable chemical properties and is a component of some natural essential oils, it is safer to use. Citrus, coconut-based, fruity compound, and honey-flavored food flavors are often used in small amounts. Floral rose, tuberose, etc. can be used.
2.It is widely used in daily chemical fragrances. Used as soap flavor, detergent flavor, perfume flavor, cream flavor, etc.