Structural formula
| Business number | 02SH |
|---|---|
| Molecular formula | C13H22O2 |
| Molecular weight | 210.32 |
| label |
None yet |
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.
