Ethyl nonanoate Ethyl nonanoate

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:123-29-5

MDL number:MFCD00009570

EINECS number:204-615-7

RTECS number:RA6845000

BRN number:1759169

PubChem number:24901093

Physical property data

1. Properties: Colorless and transparent liquid with strong grape aroma, rose aroma, fruity and wine aroma.

2. Melting point (ºC): -36.7

3. Boiling point (℃, 101kpa): 227, 119~220ºC (3066pa)

4. Relative Density (d²⁵₄₎ : 0.866

5. Refractive index _(n²⁰ _D): 1.422

6. Solubility: Insoluble in water, soluble in ethanol, ether, acetone and other organic solvents.

7. Relative density (20℃, 4℃): 0.8657

8. Relative density (25℃, 4℃): 0.8616

9. Critical Temperature (ºC): 390.85

10. Flash point (ºC): 94

Toxicological data

1. Acute toxicity: Rat oral LD50: >4300mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 54.78

2. Molar volume (cm³/mol): 213.5

3. Isotonic specific volume (90.2K ): 494.5

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10^-24cm³): 21.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 121

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

1. Found in flue-cured tobacco leaves.

2. Naturally found in apple brandy, wheat bread, cocoa, pineapple, banana, and apple.

Storage method

Store in a cool, ventilated warehouse

Synthesis method

1.Unionanoic acid (95%) 930kg and 320kg of ethanol (95%) are directly esterified under the catalysis of sulfuric acid, and then neutralized, washed and distilled to obtain the finished product.

2. Tobacco: FC, 18.

Purpose

1. GB2760-96 stipulates that the use of edible flavors is allowed, and it is mainly suitable for the preparation of fruit-based flavors that require sweetness and sourness, brandy, rum, coconut and other flavors.

2. Commonly used in baked goods, candies, and puddings.