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4-Ethylcyclohexanol
CAS: 4534-74-1 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4534-74-1
Molecular Formula:
C8H16O
Molecular Weight:
128.21499999999997 g/mol
Names and Synonyms:
4-Ethylcyclohexanol
4-Ethylcyclohexan-1-ol
NSC 21118
4-Ethylcyclohexanol
Cyclohexanol, 4-ethyl-
Identifiers:
SMILES:
CCC1CCC(O)CC1
InChI:
InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3
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 | 128.21499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9475 | RDKit |
| molecular_mass | 128.21 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 191-192 °C None | Legacy Database |
| cas-canonical-smile | OC1CCC(CC)CC1 None | Legacy Database |
| cas-density | 0.9194 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RVTKUJWGFBADIN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 194-196 °C None | Legacy Database |
| cas-name | 4-Ethylcyclohexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.2558 | RDKit |
