Allyl hexanoate Allyl hexanoate

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:123-68-2

MDL number:MFCD00038339

EINECS number:204-642-4

RTECS number:MO6125000

BRN number:None

PubChem number:24900808

Physical property data

1. Properties: Colorless or light yellow liquid with pineapple aroma.

2. Relative density (20/4℃): 0.886

3. Refractive index: 1.422-1.426

4 Boiling point (ºC): 186-188

5. Solubility: Insoluble in water, easily soluble in organic solvents such as alcohol, ether and chloroform.

Toxicological data

1. Skin/eye irritation: Human skin standard Drez eye dye test: 20mg/48H has a slight irritating effect on the skin.

2. Acute toxicity: Rat oral LD50: 218mg/kg

Rabbit skin LD50: 300mg/kg

Pig oral LD5O: 280mg/ kg

3. Oncogenicity: Oral TDLO in rats: 219gm/kg/2Y-C

4. Mutagenicity: Bacillus subtilis gene transformation and mitotic recombination test system: 18ug/ disc

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 45.24

2. Molar volume (cm³/mol): 175.6

3. Isotonic specific volume (90.2K ): 403.9

4. Surface tension (dyne/cm): 27.9

5. Polarizability (10^-24cm³): 17.93

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 119

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

This product has low toxicity and isIt also has no irritating effect on the skin.

Storage method

Packed in aluminum drum or plastic drum. Store and transport according to general chemical regulations.

Synthesis method

1. Caproic acid and allyl alcohol are directly esterified under the catalysis of sulfuric acid, and then neutralized; washed with water; and distilled to obtain the finished product.

2.It is obtained by esterifying caproic acid and allyl alcohol, neutralizing, washing, drying and refining.

Purpose

1. It is widely used in the preparation of food and tobacco flavors, especially in the preparation of pineapple and other fruit flavors, and is also used as a blender for artificial flower essential oils. It can also be used in organic synthesis.

2.Used to prepare pineapple, apple, apricot, peach, sweet orange, strawberry and other food flavors and wine flavors; it can also be used for brandy, In daily fragrances such as woody fragrance and cologne. Generally, it is 210mg/kg in chewing gum; 32mg/kg in candy; 25mg/kg in baked goods; 11mg/kg in cold drinks.