Citronellyl formate Citronellyl formate

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:105-85-1

MDL number:MFCD00021050

EINECS number:203-338-9

RTECS number:RH3480000

BRN number:None

PubChem number:24900999

Physical property data

1. Properties: colorless oily liquid. It has a strong rose and melon-like aroma and a fruity sweetness.

2. Density (g/mL, 25℃): 0.91058

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 235

6. Boiling point (ºC, mmHg): Undetermined

7. Refractive index: 1.4511

8. Flash point (ºC): 93

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, 25ºC) : Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

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

19. Solubility: Insoluble in water. Dissolve in 80% ethanol at 1:(2-3).

Toxicological data

1. Skin/eye irritation: Standard Dresser test: human skin contact, 20mg/48 HREACTION SEVERITY, slight reaction; Standard Dresser test: rabbit skin contact, 500mg/24H; 2. Acute toxicity: rat oral LD50 :8400mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 54.80

2. Molar volume (cm³/mol): 207.5

3. Isotonic specific volume (90.2K ): 479.1

4. Surface tension (dyne/cm): 28.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 21.72

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

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: 13

8. Surface charge: 0

9. Complexity: 158

10. Number of isotope atoms: 0

11. Determine the atomic stereocenter Quantity: 0

12. Uncertain number of atomic stereocenters: 1

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

Esterification method is mainly used. It is obtained through esterification reaction using citronellol and formic acid as raw materials. It can also be extracted from natural raw materials such as citronella essential oil, Mexican cypress, and Bourbon rose.

Purpose

Ester synthetic fragrances. Mainly used as blending spices for rose, wild lily, lilac and other essences. It can also be used in lavender, cologne, floral dew and other flavors.