Polyether_Polyether Polyol Knowledge 3,3,5-Trimethylcyclohexanol

3,3,5-Trimethylcyclohexanol

3,3,5-trimethylcyclohexanol structural formula

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

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.polyether-factory.com/archives/18010

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