Geranyl acetate Geranyl acetate

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:105-87-3

MDL number:MFCD00015037

EINECS number:203-341-5

RTECS number:RG5920000

BRN number:None

PubChem number:24900977

Physical property data

1. Properties: colorless to light yellow oily liquid

2. Density (g/mL, 25℃): 0.92

3. Boiling point (ºC): 138²⁵

4. Boiling point (ºC, 2.9kPa): 130-132

5. Refractive index (n/20D): 1.4655

6. Flash point (ºC): 104

7. Solubility: Easily soluble in organic solvents such as ethanol, acetone, ethyl acetate, slightly soluble in propylene glycol, insoluble in water and glycerin.

8. Refractive index at room temperature (n²⁵): 1.4600

9. Relative density (20℃, 4℃): 0.9160¹⁵

Toxicological data

When mice were intraperitoneally injected with 1ml/kg, the inhibition rate of S180 was 45.3% (P<0.001)[2]

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 59.21

2. Molar volume (cm³/mol): 216.9

3. Isotonic specific volume (90.2K ): 501.0

4. Surface tension (dyne/cm): 28.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 23.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (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. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 233

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides and heat.

2. Colorless liquid. Sweet and soft, with the aroma of rose, bergamot and lavender.

Storage method

1. Sealed packaging in aluminum drums or glass bottles. Store in a cool, dark place.

Synthesis method

1. Obtained from the acetylation of geraniol, or from containingGeraniol acetate is obtained by fractionation of plant essential oils.

Purpose

1. Prepare rose essence or use it directly in cosmetics and soaps. Its effect is basically the same as that of geranyl formate, but the dosage can be larger. Product quality: content ≥80%.