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Cyclohexyl Anthranilate
CAS: 7779-16-0 | C13H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7779-16-0
Molecular Formula:
C13H17NO2
Molecular Mass:
219.28 g/mol
Names and Synonyms:
Cyclohexyl Anthranilate
Benzoic acid, 2-amino-, cyclohexyl ester
Anthranilic acid, cyclohexyl ester
Cyclohexyl anthranilate
Identifiers:
SMILES:
Nc1ccccc1C(=O)OC1CCCCC1
InChI:
InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2
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 | 219.28 g/mol | CAS Common Chemistry |
| 219.28399999999993 g/mol | RDKit | |
| 219.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCCCC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KFEZETDKFSMLMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexyl anthranilate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| LogP | 2.758300000000001 | RDKit |
| Molar Refractivity | 63.14290000000003 | RDKit |
