Back to Search
Molecule
Isobutyl P-Aminobenzoate
CAS: 94-14-4 · C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-14-4
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
94-14-4
SMILES
CC(C)COC(=O)c1ccc(N)cc1
InChI Key
PUYOAVGNCWPANW-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3
Names and Synonyms
- Isobutyl P-Aminobenzoate Synonym
- Benzoic acid, 4-amino-, 2-methylpropyl ester Synonym
- Cycloform Synonym
- Benzoic acid, p-amino-, isobutyl ester Synonym
- Isobutyl p-aminobenzoate Synonym
- Isobutyl Keloform Synonym
- Isocaine Synonym
- Isobutyl p-aminobenzoate Synonym
- Isobutyl 4-aminobenzoate Synonym
- Isobutylcaine Synonym
- Benzamelid Synonym
- Cicloforme Synonym
- Cyclocaine Synonym
- Cyclogesin Synonym
- Isobutamben Synonym
- Isobutyl p-aminobenzobenzoate Synonym
- NSC 23517 Synonym
- Isobutambene Synonym
- 2-Methylpropyl 4-aminobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUYOAVGNCWPANW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | Isobutyl p-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.0816 | RDKit |
| 1.98 | chempirical lib | |
| Molar Refractivity | 55.97490000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2.
