3,3,5-Trimethylcyclohexane salicylate

Structural formula

Business number	039X
Molecular formula	C16H22O3
Molecular weight	262.34
label	Heterocyclic compounds

• 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:118-56-9

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/mL,25℃） ：1.05

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,normal pressure):161-165

6. Boiling point (ºC, 12mmHg): Not determined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical 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. Oil and water (octanol/Log value of the partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1, Moore Refractive index: 74.36

2, Moore Volume (m³/mol):237.2

3、 Isotonic specific volume (90.2K) ：607.7

4, Surface Tension (dyne/cm):43.0

5、 Polarizability (10^-24cm³):29.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 4

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 324

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

ly: Arial; mso-font-kerning: 0pt; mso-hansi-font-family: Arial”>Isotonic specific volume (90.2K):607.7

4, Surface Tension (dyne/cm):43.0

5、 Polarizability (10^-24cm³):29.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 4

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 324

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet