Geranyl propionate Geranyl propionate

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:105-90-8

MDL number:MFCD00027009

EINECS number:203-344-1

RTECS number:RG5927906

BRN number:None

PubChem number:24900984

Physical property data

1. Properties: Colorless liquid, with an aroma similar to roses and grapes, and a bitter taste.

2. Density (g/mL, 25℃): 0.90

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 253

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 99

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) distribution coefficient: Undetermined

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

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

19. Solubility: Insoluble in water and glycerol. Soluble in petroleum. Dissolve in 80% ethanol at a ratio of 1:4.

Toxicological data

Acute toxicity: Rat oral LD50: >5mg/kg; Rabbit skin contact LD50: >5mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 63.85

2. Molar volume (cm³/mol): 233.4

3. Isotonic specific volume (90.2K ): 540.8

4. Surface tension (dyne/cm): 28.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 25.31

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.9

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: 15

8. Surface charge: 0

9. Complexity: 245

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: 1

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 by esterification reaction using geraniol and propionic acid as raw materials.

Purpose

Ester synthetic fragrances. Mainly used as blending spices for lavender, geranium, rose, gardenia and other flavors.