Deoxyfennel
Structural formula
| Business number | 03C6 |
|---|---|
| Molecular formula | C16H16O3 |
| Molecular weight | 256.3 |
| label |
Deoxy-p-fennel, 4-Methoxybenzyl-4-methylphenylketone, 4′-Methoxy-2-(4-methoxyphenyl)acetophenone, Fragrance |
Numbering system
CAS number:120-44-5
MDL number:MFCD00008406
EINECS number:204-396-8
RTECS number:None
BRN number:None
PubChem number:24893946
Physical property data
1. Appearance: powder
2. Density (g/mL,20℃): Undetermined
3. Relative vapor density (g/mL,Air =1): Undetermined
4. Melting point (ºC): 110- 112
5. Boiling point (ºC,normal pressure): Undetermined
6. Boiling point (ºC,3mmHg): Undetermined
7. Refractive index: Undetermined
8. Flashpoint (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg,25ºC): 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 upper limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
None
Ecological data
Slightly harmful to water.
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 74.12
2. Molar Volume (m3/mol）：229.6
3. isotonic specific volume (90.2K):577.9
4. Surface Tension (dyne/cm):40.0
5. Polarizability（10-24cm3):29.38
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 5
5. Number of tautomers: 2
6. Topological molecule polar surface area 35.5
7. Number of heavy atoms: 19
8. Surface charge: 0
9. Complexity: 274
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
Avoid contact with oxides.
Storage method
Save sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.
Synthesis method
None
Purpose
None
��dyne/cm）：40.0
5. Polarizability（10-24cm3):29.38
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 5
5. Number of tautomers: 2
6. Topological molecule polar surface area 35.5
7. Number of heavy atoms: 19
8. Surface charge: 0
9. Complexity: 274
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
Avoid contact with oxides.
Storage method
Save sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.
Synthesis method
None
Purpose
None
