Structural formula
Business number | 01NC |
---|---|
Molecular formula | C10H22O |
Molecular weight | 158.28 |
label |
Tetrahydroaldol, Tetrahydrolinalol, 3,7-dimethyl-3-octanol, Tetrahydrolinalool, Tetrahydrolinalool, alcohol solvent |
Numbering system
CAS number:78-69-3
MDL number:MFCD00004482
EINECS number:201-133-9
RTECS number:RH0905000
BRN number:1719622
PubChem number:24858757
Physical property data
1. Properties: colorless liquid with a more pleasant floral aroma than linalool.
2. Density (g/mL, 25/4℃): 0.826
3. Relative density (20℃, 4℃): 0.830
4 . Melting point (ºC): -118.5℃
5. Boiling point (ºC, normal pressure): 71~73(799.8pa)
6. Refractive index at room temperature (n 20D): 1.434
7. Refractive index: 1.431-1.435
8. Flash point ( ºC): 76
9. Refractive index at room temperature (n25): 1.433
10. Autoignition point or ignition temperature (ºC): Uncertain
11. Vapor pressure (kPa, 25ºC): Uncertain
12. Saturated vapor pressure (kPa, 60ºC): Uncertain
13. Heat of combustion (KJ/mol): Uncertain
14. Critical temperature (ºC): Uncertain
15. Critical pressure (KPa): Uncertain
16 . The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain
17. Explosion upper limit (%, V/V): Uncertain
18. Explosion lower limit (% ,V/V): Uncertain
19. Solubility: Insoluble in water, soluble in ethanol, ether and other organic solvents
Toxicological data
1. Acute toxicity
Rat caliber LD50: >5mg/kg;
Mouse caliber LD50: 4500mg/kg;
Rabbit skin LD50 : >5mg/kg;
2. Neurotoxicity
Rabbit skin test: 10mg/24H;
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 49.83
2. Molar volume (cm3/mol): 191.5
3. Isotonic specific volume (90.2K): 439.2
4. Surface tension (dyne/cm): 27.6
5. Polarizability (10-24cm3): 19.75
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.3
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 5
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: 99
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
1. Found in flue-cured tobacco leaves.
2. It is more stable to oxidation than linalool.
Storage method
This product should be kept sealed.
Synthesis method
1. It can be obtained by hydrogenation of linalool.
2. Tobacco: FC, 18.
Purpose
Can be used in daily chemical and food flavors and organic synthesis reagents.