Undecanal n-Undecanal

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:112-44-7

MDL number:MFCD00007016

EINECS number:203-972-6

RTECS number:YQ1500000

BRN number:1753213

PubChem number:24900631

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.8624

3. Relative density (20℃, 4℃): 0.8269

4. Melting point (ºC): -4

5. Boiling point (ºC, normal pressure): 272, 117ºC (2399pa)

6. Boiling point (ºC, 2.4KPa): 116-117

7. Relative density (25℃, 4℃): 0.8231

8. Flash point (ºC): 96

9. Refractive index _(n²⁰_D): 1.452

10. Refractive index at room temperature (n²⁵): 1.4288

11. Vapor pressure (mmHg, 70ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in oils and alcohols, insoluble in glycerin and water.

Toxicological data

1. Irritation: Rabbit transdermal: 500mg/24H Mild irritation

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.19

2. Molar volume (cm³/mol): 207.4

3. Isotonic specific volume (90.2K): 478.6

4. Surface tension (dyne/cm): 28.3

5. Polarizability (10^-24cm³): 21.08

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 9

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7.Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 89

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. Avoid contact with oxidants, reducing agents, and alkalis.

2. Exist in mainstream smoke.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, reducing agents, strong bases, etc., and avoid mixed storage. Equipped with appropriate types and quantities of fire-fighting equipment

2. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Undecaldehyde can be produced by oxidation of undecanol or catalytic reduction of undecanoic acid.

2. From undecylenic acid After hydrogenation of methyl ester, undecanol is catalytically dehydrogenated into aldehyde.

3.Undeenol oxidation method.

Purpose

1. Used as a modifier for floral essences, cosmetics and soap essences.

2.As a coordinating agent for daily fragrances, it is used in fragrances such as rose, carnation, and lily. The dosage in candies is 2×10-6, the dosage in baked goods is 2.5×10-6, and the dosage in chewing gum is 5.5×10-6