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