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.