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4-Ethylcyclohexanone
CAS: 5441-51-0 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5441-51-0
Molecular Formula:
C8H14O
Molecular Mass:
126.20 g/mol
Names and Synonyms:
4-Ethylcyclohexanone
Cyclohexanone, 4-ethyl-
4-Ethylcyclohexanone
NSC 21120
Identifiers:
SMILES:
CCC1CCC(=O)CC1
InChI:
InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3
Key Properties
Boiling Point
193 °C
CAS Common Chemistry
Melting Point
87-88 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 | 126.20 g/mol | CAS Common Chemistry |
| 126.199 g/mol | RDKit | |
| 126.104465068 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.913 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 193 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC(CC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKSDJGWHKXFVME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 4-Ethylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1557000000000004 | RDKit |
| Molar Refractivity | 37.25599999999999 | RDKit |
