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Molecule
4-Acetamidocyclohexanone
CAS: 27514-08-5 · C8H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27514-08-5
- Molecular Formula
- C8H13NO2
- Molecular Mass
- 155.20 g/mol
Identifiers
CAS Registry Number
27514-08-5
SMILES
CC(O)=NC1CCC(=O)CC1
InChI Key
WZEMYWNHKFIVKE-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7H,2-5H2,1H3,(H,9,10)
Names and Synonyms
- 4-Acetamidocyclohexanone Systematic Name
- Acetamide, N-(4-oxocyclohexyl)- Synonym
- N-(4-Oxocyclohexyl)acetamide Synonym
- 4-Acetamidocyclohexanone Synonym
- 4-(Acetylamino)cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.19699999999997 g/mol | RDKit | |
| 155.197 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CCC(=O)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7H,2-5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WZEMYWNHKFIVKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | 4-Acetamidocyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| 49.66 Ų | RDKit | |
| LogP | 1.4745000000000001 | RDKit |
| 1.4745 | RDKit | |
| 1.58 | chempirical lib | |
| Molar Refractivity | 43.00080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 155.094628656 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 = 155.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO2.
