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Molecule
Cyclohexyl Anthranilate
CAS: 7779-16-0 · C13H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7779-16-0
- Molecular Formula
- C13H17NO2
- Molecular Mass
- 219.28 g/mol
Identifiers
CAS Registry Number
7779-16-0
SMILES
Nc1ccccc1C(=O)OC1CCCCC1
InChI Key
KFEZETDKFSMLMG-UHFFFAOYSA-N
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
Names and Synonyms
- Cyclohexyl Anthranilate Common Name
- Benzoic acid, 2-amino-, cyclohexyl ester Synonym
- Anthranilic acid, cyclohexyl ester Synonym
- Cyclohexyl anthranilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.28 g/mol | CAS Common Chemistry |
| 219.28399999999993 g/mol | RDKit | |
| 219.284 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 |
| 52.32 Ų | RDKit | |
| LogP | 2.758300000000001 | RDKit |
| 2.7583 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 63.14290000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 219.125928784 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
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MW = 219.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO2.
