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Cyclohexanecarboxamide
CAS: 1122-56-1 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-56-1
Molecular Formula:
C7H13NO
Molecular Mass:
127.19 g/mol
Names and Synonyms:
Cyclohexanecarboxamide
Cyclohexanecarboxamide
Cyclohexylcarboxamide
Hexahydrobenzamide
NSC 16584
Identifiers:
SMILES:
N=C(O)C1CCCCC1
InChI:
InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
Key Properties
Melting Point
184-185 °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 | 127.19 g/mol | CAS Common Chemistry |
| 127.18700000000001 g/mol | RDKit | |
| 127.099714036 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PNZXMIKHJXIPEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-185 °C | CAS Common Chemistry |
| Name | Cyclohexanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.10197 | RDKit |
| Molar Refractivity | 36.9305 | RDKit |
