3,7-Dimethyl-1-octanol 3,7-Dimethyl-1-octanol

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: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.