4-tert-butylcyclohexanol 4 – tert-butyl cyclohexanol

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:98-52-2

MDL number:MFCD00001473

EINECS number:202-676-4

RTECS number:GV8750000

BRN number:1902277

PubChem number:24892127

Physical property data

1. Properties: White needle-like or powdery crystals. Has a woody patchouli-like aroma.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 62-70

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 15mmHg): 110-115

7. Refractive index: 1.447

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 40ºC): Not determined

12. Saturated vapor pressure (kPa, 25ºC): 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. Acute toxicity: rat oral LD50: 4200mg/kg; mouse peritoneal cavity LD50: 50mg/kg; rabbit skin contact LD50: >5mg/kg.
2. No irritation was found after the product was applied on rabbit skin for 1 day under closed condition. If a Vaseline preparation with a concentration of 4% is placed in closed skin contact with the human body for two days, it will not cause irritation. The sample was tested on humans at the highest dose and no allergic reactions were found.

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 47.45

2. Molar volume (cm³/mol): 169.6

3. etc. Zhang specific volume (90.2K): 410.1

4. Surface tension (dyne/cm): 34.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 115

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

White needle-like or powdery crystals. Has a woody patchouli-like aroma.

Storage method

Store in a cool and ventilated place away from light.

Synthesis method

1. Use phenol and isobutylene to carry out tert-butylation reaction in the presence of aluminum trichloride, and then use Rede’s Nickel W7 to catalyze hydrogenation to obtain compounds with two geometric structures, of which the trans structure accounts for more than 70%.
2.Using phenol and isobutylene to carry out tert-butylation reaction in the presence of aluminum trichloride, and then catalytically hydrogenating it, a mixture of two geometric structures can be obtained .

Purpose

1. Because patchouli essential oil is easy to change color, adding this product can overcome the disadvantage of discoloration. Since this product was developed in the 1960s, its ortho-isomers and corresponding ester compounds have been widely used in the formulation of daily chemical fragrances, and the direct dosage can now reach 10%.

2.Patchouli essential oil is easy to change color, and p-tert-butylcyclohexanol can replace patchouli oil that has discoloration problems in essence. It has been widely used in the formulation of daily chemical fragrances, and the direct dosage can reach 10%.