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Molecule
3-Ethyl-3-Hexanol
CAS: 597-76-2 · C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 597-76-2
- Molecular Formula
- C8H18O
- Molecular Mass
- 130.23 g/mol
Identifiers
CAS Registry Number
597-76-2
SMILES
CCCC(O)(CC)CC
InChI Key
WNDLTOTUHMHNOC-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3
Names and Synonyms
- 3-Ethyl-3-Hexanol Synonym
- 3-Hexanol, 3-ethyl- Synonym
- 3-Ethyl-3-hexanol Synonym
- 1,1-Diethyl-1-butanol Synonym
- 1,1-Diethylbutanol Synonym
- NSC 28044 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.23 g/mol | CAS Common Chemistry |
| 130.23099999999997 g/mol | RDKit | |
| 130.231 g/mol | RDKit | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC)(CC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNDLTOTUHMHNOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethyl-3-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3376 | RDKit |
| Molar Refractivity | 40.439800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O.
