3,3,5-Trimethylcyclohexanol

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:116-02-9

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.86

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 30-32

5. Boiling point (ºC, normal pressure): 193-196

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 81

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

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) distribution coefficient: Undetermined

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

18. Lower explosion limit (%, V/V) Undetermined:

19. Solubility: Undetermined

Toxicological data

1. Irritation: Rabbit percutaneous standard Drez eye dye test: 500mg/24H Moderate irritation.

Standard Drez eye dye test on rabbits: 250ug/24H severe irritation.

2. Acute toxicity: Rat oral LD50: 3250mg/kg

Rat dermal LD50: 2800mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 43.29

2. Molar volume (cm³/mol): 161.8

3. Isotonic specific volume (90.2K): 369.3

4. Surface tension (dyne/cm): 27.1

5. Polarizability (10^-24cm³): 17.16

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

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: 118

10. Number of isotope atoms: 0

11. Determine the origin��Number of stereocenters: 0

12. Uncertain number of stereocenters of atoms: 2

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

1. Prepared by reduction of 1,5,5-trimethylcyclohexen-3-one.

2.

Add to autoclave Isophorone (2) 138g (1mol), Ranney Ni 79g. First replace the air with nitrogen, then use hydrogen to drive out the nitrogen, then heat to about 130°C with stirring, introduce hydrogen to the pressure of 0.7Mpa, and keep the temperature and pressure for about 9 hours until hydrogen is no longer absorbed. Cool, filter, and distill under reduced pressure to collect the fraction at 76~86°C/1.33kPa. Further fractionate, collect the fraction at 84~86℃/1.33kPa, and obtain 105g of 3,3,5-trimethylcyclohexanol (1), with a yield of 74.5%^[1]

Purpose

It is an intermediate for the synthesis of cyclomandelate, and also an intermediate for the synthesis of new plasticizers, lubricants, dinitriles, diamines and alcohols