Nonanal Nonanal

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:124-19-6

MDL number:MFCD00007030

EINECS number:204-688-5

RTECS number:RA5700000

BRN number:1236701

PubChem number:24886973

Physical property data

1. Properties: Colorless and transparent liquid with a strong oily smell. When diluted, it shows a rose and citrus-like aroma.

2. Boiling point (℃): 191~192

3. Relative density (d²⁰₄₎ : 0.827

4.Refractive index _(n²⁰_D): 1.4276

5. Flash point ( ℃): 71

6. Solubility: soluble in alcohol, glycerin and mineral oil

7. Freezing point: freezing point -5℃

8. Melting point ( ºC): -19.3

9. Relative density (20℃, 4℃): 0.8228

10. Relative density (25℃, 4℃): 0.8189

11. Refractive index at room temperature (n²⁰): 1.4229

12. Refractive index at room temperature (n²⁵): 1.4208

13. Critical temperature (ºC): 385.85

14. Critical pressure (MPa): 2.68

15. Critical density (g·cm^-3): 0.262

16. Critical volume (cm³·mol^-1): 543

17. Critical compression Factor: 0.266

18. Eccentricity factor: 0.592

19. Solubility parameter (J·cm^-3)^0.5 : 17.766

20. van der Waals area (cm²·mol^-1): 1.394×10¹⁰

21. van der Waals volume (cm³·mol^-1): 100.420

22. Liquid phase standard hot melt (J·mol^-1·K^-1)：312.8

Toxicological data

1. Skin/eye irritation: Rabbit skin standard Drez eye dye test: 500mg/24H has a serious irritating effect on the skin.

Standard Drez eye dye test on rabbit eyes: 500mg has a moderate irritating effect on the eyes.

1. Acute toxicity: Rat oral LD5O: >5gm/kg

Rat inhalation LC: >9500mg/m^3/4H

p>

Rabbit skin LDLO: 5gm/kg

3. Other multiple dose toxicity: Rabbit skin TDLO: 5gm/kg/2W-I

4. Mutagenicity: large Mouse liver sister chromosome exchange test system: 100nmoL/L

Hamster lung somatic mutation test system: 100umoL/L

Ecological data

None

Molecular structure�Data

5. Molecular property data:

1. Molar refractive index: 43.93

2. Molar volume (cm³/mol): 174.4

3. Isotonic specific volume (90.2K): 399.0

4. Surface tension (dyne/cm): 27.4

5. Polarizability (10^-24cm³): 17.41

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 69.1

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 oriental tobacco leaves.

2. Naturally found in essential oils such as rose oil, citrus oil, white lemon oil and scented perilla oil.

Storage method

Storage: Store in a sealed container at room temperature. Storage temperature 4ºC

Synthesis method

1. Industrially produced by dehydrogenation of nonanol. Or it can be obtained by mixing nonanoic acid and the calcium salt or barium salt of formic acid and heating and distilling it under reduced pressure. It can also be obtained by reducing formic acid on manganese monoxide by reducing nonanoic acid.

2. Tobacco: OR, 57.

Purpose

1. Usage: Used as a food additive, and can also be used to prepare rose, orange blossom, fragrant violet, fragrance and other flavors.

2. Can be used in daily fragrance formulas.