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
