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2-Acetylcyclohexanone
CAS: 874-23-7 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-23-7
Molecular Formula:
C8H12O2
Molecular Weight:
140.18200000000002 g/mol
Names and Synonyms:
2-Acetylcyclohexanone
NSC 7713
2-Acetyl-1-cyclohexanone
α-Acetylcyclohexanone
2-Acetylcyclohexanone
Cyclohexanone, 2-acetyl-
Identifiers:
SMILES:
CC(=O)C1CCCCC1=O
InChI:
InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.18200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3347 | RDKit |
| molecular_mass | 140.18 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 111-112 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)C1C(=O)CCCC1 None | Legacy Database |
| cas-density | 1.075 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OEKATORRSPXJHE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 112-116 °C None | Legacy Database |
| cas-name | 2-Acetylcyclohexanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.646 | RDKit |
