Exo-1,7,7-Trimethylbicyclo(2.2.1)-2-heptanol exo-1,7,7-Trimethylbicyclo(2.2.1)-2-heptanol

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:124-76-5

MDL number:MFCD00074821

EINECS number:204-712-4

RTECS number:NP7300000

BRN number:None

PubChem number:24895930

Physical property data

1. Character: white or slightly yellow crystal

2. Melting point: 212(seal)℃

3. Optical rotation: left-handed [α]_D+34.3°(ethanol); Dextral [α]_D-34.3°(ethanol)

4. Boiling point (ºC): 214

Toxicological data

Skin/eye irritation data

Rabbit skin contact: 500mg/24H moderate reaction

Acute toxicity data

Rat oral LD50: 5200mg/ kg

Mouse vein LD50: 56mg/kg

Rabbit skin LD50: >5mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 45.85

2. Molar volume (cm³/mol): 155.3

3. Isotonic specific volume (90.2K): 381.3

4. Surface tension (dyne/cm): 36.2

5. Polarizability (10^-24cm³): 108.17

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.7

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:

6. Topological molecular polar surface area (TPSA): 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 185

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Basic properties: Bicyclic monoterpenoids, which are the main isomers of bohenol. sex��Similar to camphor.

Storage method

Storage: Store at room temperature.

Synthesis method

None

Purpose

Usage: Used as a spice in medicine and daily chemical products, and also as a preservative.