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