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Molecule
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 Mass
- 128.21 g/mol
Identifiers
CAS Registry Number
4534-74-1
SMILES
CCC1CCC(O)CC1
InChI Key
RVTKUJWGFBADIN-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3
Names and Synonyms
- 4-Ethylcyclohexanol Systematic Name
- Cyclohexanol, 4-ethyl- Synonym
- 4-Ethylcyclohexanol Synonym
- NSC 21118 Synonym
- 4-Ethylcyclohexan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.21 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.215 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9194 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 191-192 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CCC(CC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVTKUJWGFBADIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-196 °C | CAS Common Chemistry |
| Name | 4-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 | 1.9475 | RDKit |
| Molar Refractivity | 38.2558 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.21 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
