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Butyl 4-Aminobenzoate
CAS: 94-25-7 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-25-7
Molecular Formula:
C11H15NO2
Molecular Mass:
193.25 g/mol
Names and Synonyms:
Butyl 4-Aminobenzoate
Benzoic acid, 4-amino-, butyl ester
Benzoic acid, p-amino-, butyl ester
Butamben
Butesin
Butoform
Butyl Keloform
Planoform
Scuroform
Scuroforme
Butyl p-aminobenzoate
Butyl 4-aminobenzoate
n-Butyl p-aminobenzoate
p-Aminobenzoic acid butyl ester
4-(Butoxycarbonyl)aniline
Butylcaine
Butesine
p-Aminobenzoic acid n-butyl ester
n-Butyl 4-aminobenzoate
Butsein
NSC 128464
Butambene
4-Aminobenzoic acid butyl ester
Hemoride
Identifiers:
SMILES:
CCCCOC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
Key Properties
Boiling Point
173-174 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
58 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.11027872 g/mol | RDKit | |
| Boiling Point | 173-174 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUWVALYLNVXWKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Butyl 4-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.2257 | RDKit |
| Molar Refractivity | 56.04490000000003 | RDKit |
