structural formula
| business number | 027c |
|---|---|
| molecular formula | c14h12o3 |
| molecular weight | 228.24 |
| label | benzylparaben, benzylparaben, phenylmethyl 4-hydroxybenzoate, benzyl ortho-hydroxybenzoate, benzyl 4-hydroxybenzoate, 4-hydroxy-benzoicaciphenylmethylester |
numbering system
cas number:94-18-8
mdl number:mfcd00016471
einecs number:202-311-9
rtecs number:dh2691000
brn number:2115995
pubchem number:24878916
physical property data
1. character:white powder.
2. density (g/ml,25/4℃): 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,5.2kpa): 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 (kpa,25ºc): undetermined
12. saturated vapor pressure (kpa,60ºc): undetermined
18. lower explosion limit (%,v/v): undetermined
19. solubility:easily soluble in ethanol, soluble in ether, insoluble in water.
toxicological data
none yet
ecological data
none yet
molecular structure data
1. molar refractive index:64.39
2. molar volume (m3/mol):186.4
3. isotonic specific volume (90.2k): 499.2
4. surface tension (dyne/cm): 51.4
5. polarizability（10-24cm3):25.52
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 4
5. number of tautomers: 4
6. topological molecule polar surface area 46.5
7. number of heavy atoms: 17
8. surface charge: 0
9. complexity: 238
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
none yet
storage method
this product should be kept sealed.
synthesis method
none yet
purpose
fragrance synthesis.
t-family: arial; mso-bidi-font-family: arial">surface tension (dyne/cm):51.45. polarizability（10-24cm3):25.52
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 3
4. number of rotatable chemical bonds: 4
5. number of tautomers: 4
6. topological molecule polar surface area 46.5
7. number of heavy atoms: 17
8. surface charge: 0
9. complexity: 238
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
none yet
storage method
this product should be kept sealed.
synthesis method
none yet
purpose
fragrance synthesis.
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