Geranyl butyrate Geranyl butyrate
Structural formula
| Business number | 02T1 |
|---|---|
| Molecular formula | C14H24O2 |
| Molecular weight | 224.34 |
| label |
3,7-Dimethyl-2,6-octadiene-1-butyrate, Geranyl butyrate, Geranyl Butyrate, 3,7-dimethyl-2,6-octadiene-1-Ding ester, Rope cows alcohol butyrate, Clostridium Geranyl Acetate, artificial flavors |
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%.
