2,6-Dimethyl-4-heptanol 2,6-Dimethyl-4-heptanol

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:108-82-7

MDL number:MFCD00008944

EINECS number:203-619-6

RTECS number:MJ3325000

BRN number:None

PubChem number:24901485

Physical property data

1. Properties: Colorless liquid, slightly fragrant.

2. Relative density (g/mL, 20/20℃): 0.8121

3. Relative density (20℃, 4℃): 0.8097

4. Melting point (ºC): -65

5. Boiling point (ºC, normal pressure): 178.0

6. Refractive index (n20ºC): 1.4231

7. Flash point (ºC, opening): 80

8. Viscosity (mPa·s, 0ºC): 56.0

9. Viscosity (mPa·s, 20ºC): 14.3

10. Flash point (ºC): 165

11. Specific heat capacity (KJ/(kg·K)): 2.36

12. Volume expansion coefficient (K^-1): 0.00091

13. Heat of evaporation (KJ/mol, 37.8ºC): 51.29

14. Critical temperature (ºC): Undetermined

15. Liquid phase standard hot melt (J·mol^-1·K^-1): 330.0

16. Solubility (%, 20ºC, water): 0.06

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined Confirm

19. Solubility: Almost insoluble in water, soluble in ethanol and ether.

20. Relative density (25℃, 4℃): 0.8061

21. Refractive index at room temperature (n²⁵): 1.4211

Toxicological data

1. Acute toxicity: rat oral LD50: 3560mg/kg; rat abdominal LD50: 800mg/kg; mouse oral LD50: 3530mg/kg; rabbit skin contact LD50: 4600mg/kg;

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Ecological data

None

Molecular structure data

1. Molar refractive index: 45.15

2. Molar volume (cm³/mol): 175.7

3. Isotonic specific volume (90.2K ): 399.0

4. Surface tension (dyne/cm): 26.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 66.8

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: 0

15. Number of covalent bond units: 1

Properties and stability

Flammable liquids. It is non-corrosive to metals and has the chemical reactivity of secondary alcohols.

Storage method

Can be stored in iron, mild steel, copper or aluminum containers.

Synthesis method

It is produced by the catalytic hydrogenation of diisobutyl ketone.

Purpose

GB 2760–1997 stipulates food spices that are allowed to be used. It is used as a solvent for resins such as urea and melamine, and is also used in the manufacture of defoaming agents, lubricant additives, plasticizers, etc.