Geranyl butyrate Geranyl butyrate

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:106-29-6

MDL number:MFCD00036538

EINECS number:203-381-3

RTECS number:ES9990000

BRN number:None

PubChem number:24900981

Physical property data

1. Properties: colorless to light yellow oily liquid

2. Density (g/mL, 25℃): 0.896

3. Relative vapor density (g/mL , air = 1): not determined

4. Melting point (ºC): not determined

5. Boiling point (ºC, normal pressure): not determined

6. Boiling point (ºC, 18mmHg): 253

7. Refractive index (_D²⁰): 1.461

8. Flash point (ºC): 93

9. Specific rotation (ºC): Not determined

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

11. Vapor pressure (mmHg, 20ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

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

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

19. Solubility: Easily soluble in organic solvents such as ethanol, ether, acetone, ethyl acetate, etc., but insoluble in water, glycerol, and propylene glycol.

Toxicological data

1. Acute toxicity: Rat oral LD50: 10660mg/kg; rabbit skin contact LD50: 5mg/kg. 2. Other multiple dose toxicity: Rat oral TDLo: 15250mg/kg/61D-I

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 68.48

2. Molar volume (cm³/mol): 249.9

3. Isotonic specific volume (90.2K ): 580.6

4. Surface tension (dyne/cm): 29.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 27.14

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 8

5. Number of tautomers:

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

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 258

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 Number: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

With apple and rose scent. The natural product is mainly found in lavender oil.

Colorless liquid. Fresh fruity aroma, like rose aroma and apricot sweetness.

Easily soluble in organic solvents such as ethanol, ether, acetone, ethyl acetate, etc., but insoluble in water, glycerol, and propylene glycol.

Storage method

Glass bottle packaging. Store in a cool and ventilated place.

Synthesis method

Prepared from the butyrylation of geraniol, or fractionated from plant essential oils.

Purpose

Prepare apple, pineapple, cherry, peach, strawberry, pear and other food flavors, soaps and daily cosmetic flavors, such as acacia, lily of the valley, red rose, bay leaves, lavender and other flavor flavors. Product quality: content >90%.