Citronellal Citronellal

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:106-23-0

MDL number:MFCD00038090

EINECS number:203-376-6

RTECS number:RH2140000

BRN number:1720789

PubChem number:24892496

Physical property data

1. Properties: colorless or light yellow oily liquid

2. Density (g/mL, 25℃): 0.8510

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 203-204

6. Boiling point (ºC, mmHg): Undetermined

7. Refractive index (_D²⁰): 1.4491

8. Flash point (ºC): 77

9. Specific optical rotation [α] 20D is -3°

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

11. Vapor pressure (mmHg, 25ºC): Undetermined

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

13. Combustion Heat (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Soluble in organic solvents such as ethanol, acetone, ethyl acetate, etc., but insoluble in glycerol and water.

Toxicological data

None yet

Ecological data

Generally speaking, it is not harmful to water bodies.

Molecular structure data

1. Molar refractive index: 48.42

2. Molar volume (cm³/mol): 184.7

3. Isotonic specific volume (90.2K ): 419.6

4. Surface tension (dyne/cm): 26.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.19

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 132

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters:0

12. Uncertain number of stereocenters of atoms: 1

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds Number of structural centers: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants and air.

2. Colorless to slightly yellow liquid with lemon, lemongrass and rose aroma. It exists in three optically active forms: d-, l- and dl-. D-Citronellal is present in large amounts in essential oils and is the main component of citronella oil and lemongrass oil. It is easily cyclized in acidic media to form menthol. Soluble in ethanol and most non-volatile oils, slightly soluble in volatile oils and propylene glycol, insoluble in glycerol and water.

Storage method

Aluminum drum or glass bottle airtight packaging. Store in a cool, dark place.

Synthesis method

1. It is obtained by distillation and separation from plant essential oils such as citronella oil. It can also be obtained by hydrogenating citral or dehydrogenating β-citronellol.

Purpose

1. Can be used as raw material for preparing edible flavors (GB 2760-1996). It can be used as a flavoring agent for soaps, cosmetics and food. Product quality: Aldehyde content ≥85%.