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1-Ethylcyclohexanol
CAS: 1940-18-7 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1940-18-7
Molecular Formula:
C8H16O
Molecular Mass:
128.22 g/mol
Names and Synonyms:
1-Ethylcyclohexanol
Cyclohexanol, 1-ethyl-
1-Ethylcyclohexanol
1-Ethyl-1-hydroxycyclohexane
1-Ethyl-1-cyclohexanol
NSC 25550
1-Hydroxy-1-ethylcyclohexane
Identifiers:
SMILES:
CCC1(O)CCCCC1
InChI:
InChI=1S/C8H16O/c1-2-8(9)6-4-3-5-7-8/h9H,2-7H2,1H3
Key Properties
Boiling Point
166 °C
CAS Common Chemistry
Melting Point
34.5 °C
CAS Common Chemistry
Density
0.92 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 | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| 128.120115132 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9226 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 166 °C | CAS Common Chemistry |
| Canonical SMILES | OC1(CC)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-2-8(9)6-4-3-5-7-8/h9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUCJHJXFXUZJHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5 °C | CAS Common Chemistry |
| Name | 1-Ethylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0915999999999997 | RDKit |
| Molar Refractivity | 38.3258 | RDKit |
