3,7-Dimethyl-3-octanol 3,7-Dimethyloctan-3-ol

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: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 ²⁰_D): 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.