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Isobutyl Anthranilate
CAS: 7779-77-3 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7779-77-3
Molecular Formula:
C11H15NO2
Molecular Mass:
193.25 g/mol
Names and Synonyms:
Isobutyl Anthranilate
Benzoic acid, 2-amino-, 2-methylpropyl ester
Anthranilic acid, isobutyl ester
Isobutyl anthranilate
Isobutyl o-aminobenzoate
2-Methylpropyl 2-aminobenzoate
Identifiers:
SMILES:
CC(C)COC(=O)c1ccccc1N
InChI:
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
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 | |
| Canonical SMILES | O=C(OCC(C)C)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILCLJQFCMRCPNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl anthranilate | 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 |
| Molar Refractivity | 55.97490000000003 | RDKit |
