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