Butyl para-aminobenzoate
Structural formula
| Business number | 027F |
|---|---|
| Molecular formula | C11H15NO2 |
| Molecular weight | 193.24 |
| label |
4-Aminobenzoic acid n-butyl ester, n-Butyl para-aminobenzoate, 4-Aminobutylbenzoate, butylamphen, 4-(Butoxycarbonyl)aniline, 4-Amino-benzoic acid butylester, H2NC6H4CO2(CH2)3CH3 |
Numbering system
CAS number:94-25-7
MDL number:MFCD00017112
EINECS number:202-317-1
RTECS number:DG1530000
BRN number:1211465
PubChem ID:None
Physical property data
1. Character:White crystalline powder. Tasteless. Boiling it with water will slowly decompose it.
2. Density (g/mL,25/4℃) : Undetermined
3. Relative vapor density (g/mL,AIR=1): Undetermined
4. Melting point (ºC):57～59
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC, 1.07kPa):174
7. Refractive index: Undetermined
8. Flashpoint (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
Water.
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
1. Molar refractive index:56.16
2. Molar volume (m3/mol):179.1
3. Isotonic specific volume (90.2K): 457.3
4. Surface tension (dyne/cm): 42.4
5. Polarizability（10-24cm3):22.26
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: 5
5. Number of tautomers: 3
6. Topological molecule polar surface area 52.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 174
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 The product should be kept sealed.
Synthesis method
para-aminobenzoic acid and n-aminobenzoic acid Butanol is heated to reflux in the presence of concentrated sulfuric acid6h. After the reaction is completed, water is added for steam distillation to recover n-butanol. The distillate is cooled, and crude n-butyl sulfate p-aminobenzoate is precipitated. Dissolve the crude product in hot water, neutralize it with concentrated ammonia, and precipitate n-butyl para-aminobenzoate, yield70-72%.
Purpose
for Organic Synthesis. Medicine (local anesthesia).
amily: Arial; mso-hansi-font-family: Arial”>):22.26
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: 5
5. Number of tautomers: 3
6. Topological molecule polar surface area 52.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 174
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 The product should be kept sealed.
Synthesis method
para-aminobenzoic acid and n-aminobenzoic acid Butanol is heated to reflux in the presence of concentrated sulfuric acid6h. After the reaction is completed, water is added for steam distillation to recover n-butanol. The distillate is cooled, and crude n-butyl sulfate p-aminobenzoate is precipitated. Dissolve the crude product in hot water, neutralize it with concentrated ammonia, and precipitate n-butyl para-aminobenzoate, yield70-72%.
Purpose
for Organic Synthesis. Medicine (local anesthesia).