3,7-Dimethyl-1-octanol 3,7-Dimethyl-1-octanol
Structural formula
| Business number | 02SV |
|---|---|
| Molecular formula | C10H22O |
| Molecular weight | 158.28 |
| label |
Tetrahydrogeraniol |
Numbering system
CAS number:106-21-8
MDL number:MFCD00002936
EINECS number:203-374-5
RTECS number:RH0900000
BRN number:1719638
PubChem number:24865691
Physical property data
1. Properties: colorless liquid with sweet rose aroma.
2. Density (g/mL, 25℃): 0.828
3. Relative vapor density (g/mL, air=1): 5.4
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 9mmHg): 98-99
7. Refractive index: 1.436
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, 20ºC): <0.01
12. Saturated vapor pressure (kPa, ºC): 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: Soluble in ethanol, most non-volatile oils, mineral oil and Propylene glycol, insoluble in glycerol and water.
Toxicological data
1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H; 2. Acute toxicity: rat oral LD50: >5mg/kg; Rabbit skin contact LD50: 2400mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 49.82
2. Molar volume (cm3/mol): 191.8
3. Isotonic specific volume (90.2K ): 441.4
4. Surface tension (dyne/cm): 28.0
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 19.75
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.6
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 6
5. Number of tautomers: none
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 78.9
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
13. Determine the number of chemical bond stereocenters: 0
14. 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
Generally obtained by hydrogenation of geraniol or citronellol.
Purpose
Spices. Mainly used for preparing citrus flavors. In the United States, it is mainly used in baked goods, non-alcoholic beverages, gums, candies, cold drinks, pickled foods, etc.
