Geranyl Formate Geranyl 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:105-86-2

MDL number:MFCD00021047

EINECS number:203-339-4

RTECS number:RG5925700

BRN number:None

PubChem number:24900982

Physical property data

1. Properties: colorless to light yellow liquid. It has a scent similar to fresh leaves and roses, and has a bitter taste.

2. Density (g/mL, 25℃): 0.9164

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 216

6. Boiling point (ºC, mmHg): Undetermined

7. Refractive index: 1.460-1.465

8. Flash point (ºC): 95

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

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

19. Solubility: Insoluble in water. Soluble in oil and alcohol. Dissolve in 80% ethanol 1:3.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: human skin contact, 10mg/48HREACTION SEVERITY, mild reaction; Standard Dresser test: rabbit eye contact, 100mg/24HREACTION SEVERITY, mild reaction; 2. Acute toxicity: major Rat oral LD50: >6mg/kg; Rabbit skin contact LD50: >5mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 54.74

2. Molar volume (cm³/mol): 200.6

3. Isotonic specific volume (90.2K ): 465.1

4. Surface tension (dyne/cm): 28.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 21.70

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.5

2.Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 6

5. Mutator variation Number of structures:

6. Topological molecular polar surface area (TPSA): 26.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 198

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 1

14. The number of uncertain chemical bond 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 by using formic acid and geraniol as raw materials, carrying out esterification reaction in the presence of anhydrous calcium chloride, and then neutralizing, washing and drying. It can also be extracted from natural raw materials such as geranium oil and trumpet tea oil.

Purpose

Ester synthetic fragrances. Mainly used as top fragrance for rose, orange blossom, lavender, fougere, geranium, tuberose, citrus cologne and other flavors. Also used in the preparation of artificial rose oil, neroli oil, etc.