3,3,5-trimethylcyclohexanol
structural formula
| business number | 038e |
|---|---|
| molecular formula | c9h18o |
| molecular weight | 142.24 |
| label |
pharmaceutical intermediates |
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
